[1]benzofuro[3,2-d]pyrimidine;[1]benzothiolo[3,2-d]pyrimidine;8-oxa-3,5,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaene;8-oxa-3,5,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaene;8-oxa-3,5,12-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaene;8-oxa-3,5,13-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaene;pyrimido[4,5-c]isoquinoline;pyrimido[5,4-c]isoquinoline;8-thia-3,5,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaene;8-thia-3,5,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaene;8-thia-3,5,12-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaene

C105H61N31O5S4 — CID 157167997

IUPAC[1]benzofuro[3,2-d]pyrimidine;[1]benzothiolo[3,2-d]pyrimidine;8-oxa-3,5,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaene;8-oxa-3,5,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaene;8-oxa-3,5,12-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaene;8-oxa-3,5,13-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaene;pyrimido[4,5-c]isoquinoline;pyrimido[5,4-c]isoquinoline;8-thia-3,5,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaene;8-thia-3,5,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaene;8-thia-3,5,12-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaene
SMILESc1cc2c(cn1)oc1cncnc12.c1cc2c(cn1)sc1cncnc12.c1cc2oc3cncnc3c2cn1.c1cc2sc3cncnc3c2cn1.c1ccc2c(c1)cnc1cncnc12.c1ccc2c(c1)cnc1ncncc12.c1ccc2c(c1)oc1cncnc12.c1ccc2c(c1)sc1cncnc12.c1cnc2c(c1)oc1cncnc12.c1cnc2oc3cncnc3c2c1.c1cnc2sc3cncnc3c2c1
InChIInChI=1S/2C11H7N3.C10H6N2O.C10H6N2S.4C9H5N3O.3C9H5N3S/c1-2-4-9-8(3-1)5-13-10-6-12-7-14-11(9)10;1-2-4-9-8(3-1)5-13-11-10(9)6-12-7-14-11;2*1-2-4-8-7(3-1)10-9(13-8)5-11-6-12-10;1-2-10-3-6-7(1)13-8-4-11-5-12-9(6)8;1-2-10-3-7-6(1)9-8(13-7)4-11-5-12-9;1-2-6-8(11-3-1)9-7(13-6)4-10-5-12-9;1-2-6-8-7(4-10-5-12-8)13-9(6)11-3-1;1-2-10-3-6-7(1)13-8-4-11-5-12-9(6)8;1-2-10-3-7-6(1)9-8(13-7)4-11-5-12-9;1-2-6-8-7(4-10-5-12-8)13-9(6)11-3-1/h2*1-7H;2*1-6H;7*1-5H
InChIKeyANDGJJZDGMWRBV-UHFFFAOYSA-N
MW1965.12 g/mol
LogP23.38
Rot. Bonds

About [1]benzofuro[3,2-d]pyrimidine;[1]benzothiolo[3,2-d]pyrimidine;8-oxa-3,5,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaene;8-oxa-3,5,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaene;8-oxa-3,5,12-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaene;8-oxa-3,5,13-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaene;pyrimido[4,5-c]isoquinoline;pyrimido[5,4-c]isoquinoline;8-thia-3,5,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaene;8-thia-3,5,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaene;8-thia-3,5,12-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaene

[1]benzofuro[3,2-d]pyrimidine;[1]benzothiolo[3,2-d]pyrimidine;8-oxa-3,5,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaene;8-oxa-3,5,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaene;8-oxa-3,5,12-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaene;8-oxa-3,5,13-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaene;pyrimido[4,5-c]isoquinoline;pyrimido[5,4-c]isoquinoline;8-thia-3,5,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaene;8-thia-3,5,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaene;8-thia-3,5,12-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaene (PubChem CID 157167997) has the molecular formula C105H61N31O5S4 and a molecular weight of 1965.12 g/mol. Its IUPAC name is [1]benzofuro[3,2-d]pyrimidine;[1]benzothiolo[3,2-d]pyrimidine;8-oxa-3,5,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaene;8-oxa-3,5,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaene;8-oxa-3,5,12-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaene;8-oxa-3,5,13-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaene;pyrimido[4,5-c]isoquinoline;pyrimido[5,4-c]isoquinoline;8-thia-3,5,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaene;8-thia-3,5,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaene;8-thia-3,5,12-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaene.

Molecular Properties

Compound Name[1]benzofuro[3,2-d]pyrimidine;[1]benzothiolo[3,2-d]pyrimidine;8-oxa-3,5,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaene;8-oxa-3,5,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaene;8-oxa-3,5,12-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaene;8-oxa-3,5,13-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaene;pyrimido[4,5-c]isoquinoline;pyrimido[5,4-c]isoquinoline;8-thia-3,5,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaene;8-thia-3,5,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaene;8-thia-3,5,12-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaene
PubChem CID157167997
Molecular FormulaC105H61N31O5S4
Molecular Weight1965.12 g/mol
Exact Mass1963.44
IUPAC Name[1]benzofuro[3,2-d]pyrimidine;[1]benzothiolo[3,2-d]pyrimidine;8-oxa-3,5,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaene;8-oxa-3,5,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaene;8-oxa-3,5,12-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaene;8-oxa-3,5,13-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaene;pyrimido[4,5-c]isoquinoline;pyrimido[5,4-c]isoquinoline;8-thia-3,5,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaene;8-thia-3,5,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaene;8-thia-3,5,12-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaene
SMILESc1cc2c(cn1)oc1cncnc12.c1cc2c(cn1)sc1cncnc12.c1cc2oc3cncnc3c2cn1.c1cc2sc3cncnc3c2cn1.c1ccc2c(c1)cnc1cncnc12.c1ccc2c(c1)cnc1ncncc12.c1ccc2c(c1)oc1cncnc12.c1ccc2c(c1)sc1cncnc12.c1cnc2c(c1)oc1cncnc12.c1cnc2oc3cncnc3c2c1.c1cnc2sc3cncnc3c2c1
InChIInChI=1S/2C11H7N3.C10H6N2O.C10H6N2S.4C9H5N3O.3C9H5N3S/c1-2-4-9-8(3-1)5-13-10-6-12-7-14-11(9)10;1-2-4-9-8(3-1)5-13-11-10(9)6-12-7-14-11;2*1-2-4-8-7(3-1)10-9(13-8)5-11-6-12-10;1-2-10-3-6-7(1)13-8-4-11-5-12-9(6)8;1-2-10-3-7-6(1)9-8(13-7)4-11-5-12-9;1-2-6-8(11-3-1)9-7(13-6)4-10-5-12-9;1-2-6-8-7(4-10-5-12-8)13-9(6)11-3-1;1-2-10-3-6-7(1)13-8-4-11-5-12-9(6)8;1-2-10-3-7-6(1)9-8(13-7)4-11-5-12-9;1-2-6-8-7(4-10-5-12-8)13-9(6)11-3-1/h2*1-7H;2*1-6H;7*1-5H
InChIKeyANDGJJZDGMWRBV-UHFFFAOYSA-N
XLogP23.38
TPSA465.29 Ų
H-Bond Donors
H-Bond Acceptors40
Rotatable Bonds
Heavy Atoms145
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001965.12
LogP ≤ 523.38
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1040

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

Analyze [1]benzofuro[3,2-d]pyrimidine;[1]benzothiolo[3,2-d]pyrimidine;8-oxa-3,5,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaene;8-oxa-3,5,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaene;8-oxa-3,5,12-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaene;8-oxa-3,5,13-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaene;pyrimido[4,5-c]isoquinoline;pyrimido[5,4-c]isoquinoline;8-thia-3,5,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaene;8-thia-3,5,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaene;8-thia-3,5,12-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaene with MolForge

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Related Compounds

N,N-bis[3-[2-(4-tert-butylphenyl)furo[2,3-c]pyridin-7-yl]-5-phenylbenzene-2-id-1-yl]-4,6-dimethylpyrimidin-5-amine;N,N-bis[3-[2-(2,6-dimethylphenyl)thieno[3,2-c]pyridin-4-yl]-5-phenylbenzene-2-id-1-yl]-2,4-dimethylpyridin-3-amine;N-[3-[2-(4-tert-butylphenyl)furo[2,3-c]pyridin-7-yl]-5-methylbenzene-2-id-1-yl]-N-[3-[2-(4-tert-butylphenyl)furo[2,3-c]pyridin-7-yl]-5-(trifluoromethyl)benzene-2-id-1-yl]-4,6-dimethylpyrimidin-5-amine;N-[3-(1-methylbenzimidazol-2-yl)benzene-2-id-1-yl]-3-phenyl-N-(2-phenylphenyl)-5-[2-(4-phenylphenyl)furo[3,2-c]pyridin-4-yl]benzene-6-id-1-amine;tetrakis(platinum(2+))
CID 157550492
2-propan-2-yl-1H-benzimidazole;2-propan-2-yl-1-benzofuran;2-propan-2-yl-1-benzothiophene;2-propan-2-yl-1,3-benzoxazole;2-propan-2-ylimidazo[1,2-a]pyridine;1-propan-2-ylisoquinoline;3-propan-2-ylisoquinoline;2-propan-2-ylnaphthalene;2-propan-2-ylquinazoline;3-propan-2-ylquinoline;4-propan-2-ylquinoline;2-propan-2-ylquinoxaline;2-propan-2-yl-[1,3]thiazolo[4,5-b]pyridine;2-propan-2-yl-[1,3]thiazolo[5,4-b]pyridine;2-propan-2-yl-[1,3]thiazolo[4,5-c]pyridine;2-propan-2-yl-[1,3]thiazolo[5,4-c]pyridine;2-propan-2-yl-4-(trifluoromethyl)pyridine;2-propan-2-yl-6-(trifluoromethyl)pyridine;3-propan-2-yl-5-(trifluoromethyl)pyridine;4-propan-2-yl-2-(trifluoromethyl)pyridine
CID 159430087
2-(1-benzothiophen-2-yl)pyridine;2-[3,5-bis(trifluoromethyl)phenyl]pyridine;2-(2,4-difluorophenyl)-N,N-dimethylpyridin-4-amine;2-(2,4-difluorophenyl)-4-methoxypyridine;2-(2,4-difluorophenyl)pyridine;4,7-diphenylbenzo[h]quinoline;9-ethyl-2-(1-phenylbenzimidazol-2-yl)carbazole;2-(5-methylthiophen-2-yl)pyridine;2-naphthalen-1-yl-1,3-benzoxazole;2-phenyl-1,3-benzothiazole;bis(2-phenylpyridine);2-thiophen-2-yl-5-(trifluoromethyl)pyridine
CID 160694799
1-cyclopentyl-3-propan-2-ylbenzene;2-propan-2-yl-1H-benzimidazole;2-propan-2-yl-1-benzofuran;2-propan-2-yl-1,3-benzothiazole;2-propan-2-yl-1-benzothiophene;2-propan-2-yl-1,3-benzoxazole;2-propan-2-ylimidazo[1,2-a]pyridine;1-propan-2-ylisoquinoline;3-propan-2-ylisoquinoline;2-propan-2-ylquinazoline;3-propan-2-ylquinoline;4-propan-2-ylquinoline;2-propan-2-ylquinoxaline;2-propan-2-yl-[1,3]thiazolo[4,5-b]pyridine;2-propan-2-yl-[1,3]thiazolo[4,5-c]pyridine;2-propan-2-yl-[1,3]thiazolo[5,4-c]pyridine;2-propan-2-yl-4-(trifluoromethyl)pyridine;2-propan-2-yl-6-(trifluoromethyl)pyridine;3-propan-2-yl-5-(trifluoromethyl)pyridine;4-propan-2-yl-2-(trifluoromethyl)pyridine
CID 161044231
2-[3-[4-(pyridin-4-ylmethoxy)pyrido[3,4-d]pyrimidin-2-yl]phenyl]-1,3-oxazole;N-(pyridin-4-ylmethyl)-2-[8-(1,3-thiazol-2-yl)-3,4-dihydro-1H-isoquinolin-2-yl]pyrido[3,4-d]pyrimidin-4-amine
CID 67992269
4-[8-([1]Benzothiolo[2,3-b]pyrazin-6-yl)dibenzofuran-2-yl]-[1]benzofuro[3,2-d]pyrimidine
CID 118245525
2-Phenyl-4-(3-thia-12,15,24-triazahexacyclo[11.11.0.02,10.04,9.014,22.016,21]tetracosa-1(24),2(10),4,6,8,11,13,16,18,20,22-undecaen-15-yl)-[1]benzofuro[3,2-d]pyrimidine
CID 118506487
15-(2-Phenyl-[1]benzothiolo[3,2-d]pyrimidin-4-yl)-3-oxa-12,15,24-triazahexacyclo[11.11.0.02,10.04,9.014,22.016,21]tetracosa-1(24),2(10),4,6,8,11,13,16,18,20,22-undecaene
CID 118506509
13-[2-Dibenzothiophen-4-yl-6-(1,2-dihydrodibenzothiophen-4-yl)pyrimidin-4-yl]-17-oxa-2,7,14-triazatetracyclo[8.7.0.03,8.011,16]heptadeca-1,3(8),4,6,9,11,13,15-octaene
CID 121340970
13-[4-[3,5-Di(dibenzothiophen-4-yl)phenyl]-2-phenyl-1,2-dihydropyrimidin-6-yl]-17-oxa-2,4,6,9,14-pentazatetracyclo[8.7.0.03,8.011,16]heptadeca-1,3,5,7,9,11,13,15-octaene
CID 121340977
4-[12-[[2-[4-[12-[(1,1-Dioxo-1,4-thiazinan-4-yl)methyl]-6-morpholin-4-yl-8-thia-3,5,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaen-4-yl]indol-1-yl]-1-oxo-1,4-thiazinan-4-yl]methyl]-6-morpholin-4-yl-8-oxa-3,5,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaen-4-yl]-1,3-dihydroindol-2-one
CID 126620995
5-[3-([1]Benzothiolo[3,2-b]pyridin-6-yl)-5-(9-methyl-[1]benzothiolo[3,2-b]pyridin-6-yl)phenyl]-9-oxa-1,18-diazahexacyclo[15.7.0.02,10.03,8.011,16.019,24]tetracosa-2(10),3(8),4,6,11,13,15,17,19,21,23-undecaene
CID 129128242

Frequently Asked Questions

What is the IUPAC name of [1]benzofuro[3,2-d]pyrimidine;[1]benzothiolo[3,2-d]pyrimidine;8-oxa-3,5,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaene;8-oxa-3,5,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaene;8-oxa-3,5,12-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaene;8-oxa-3,5,13-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaene;pyrimido[4,5-c]isoquinoline;pyrimido[5,4-c]isoquinoline;8-thia-3,5,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaene;8-thia-3,5,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaene;8-thia-3,5,12-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaene?
The IUPAC name of [1]benzofuro[3,2-d]pyrimidine;[1]benzothiolo[3,2-d]pyrimidine;8-oxa-3,5,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaene;8-oxa-3,5,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaene;8-oxa-3,5,12-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaene;8-oxa-3,5,13-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaene;pyrimido[4,5-c]isoquinoline;pyrimido[5,4-c]isoquinoline;8-thia-3,5,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaene;8-thia-3,5,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaene;8-thia-3,5,12-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaene (CID 157167997) is [1]benzofuro[3,2-d]pyrimidine;[1]benzothiolo[3,2-d]pyrimidine;8-oxa-3,5,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaene;8-oxa-3,5,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaene;8-oxa-3,5,12-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaene;8-oxa-3,5,13-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaene;pyrimido[4,5-c]isoquinoline;pyrimido[5,4-c]isoquinoline;8-thia-3,5,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaene;8-thia-3,5,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaene;8-thia-3,5,12-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaene.
What is the SMILES notation for [1]benzofuro[3,2-d]pyrimidine;[1]benzothiolo[3,2-d]pyrimidine;8-oxa-3,5,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaene;8-oxa-3,5,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaene;8-oxa-3,5,12-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaene;8-oxa-3,5,13-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaene;pyrimido[4,5-c]isoquinoline;pyrimido[5,4-c]isoquinoline;8-thia-3,5,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaene;8-thia-3,5,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaene;8-thia-3,5,12-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaene?
The canonical SMILES for [1]benzofuro[3,2-d]pyrimidine;[1]benzothiolo[3,2-d]pyrimidine;8-oxa-3,5,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaene;8-oxa-3,5,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaene;8-oxa-3,5,12-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaene;8-oxa-3,5,13-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaene;pyrimido[4,5-c]isoquinoline;pyrimido[5,4-c]isoquinoline;8-thia-3,5,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaene;8-thia-3,5,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaene;8-thia-3,5,12-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaene is c1cc2c(cn1)oc1cncnc12.c1cc2c(cn1)sc1cncnc12.c1cc2oc3cncnc3c2cn1.c1cc2sc3cncnc3c2cn1.c1ccc2c(c1)cnc1cncnc12.c1ccc2c(c1)cnc1ncncc12.c1ccc2c(c1)oc1cncnc12.c1ccc2c(c1)sc1cncnc12.c1cnc2c(c1)oc1cncnc12.c1cnc2oc3cncnc3c2c1.c1cnc2sc3cncnc3c2c1.
What is the InChIKey of [1]benzofuro[3,2-d]pyrimidine;[1]benzothiolo[3,2-d]pyrimidine;8-oxa-3,5,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaene;8-oxa-3,5,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaene;8-oxa-3,5,12-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaene;8-oxa-3,5,13-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaene;pyrimido[4,5-c]isoquinoline;pyrimido[5,4-c]isoquinoline;8-thia-3,5,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaene;8-thia-3,5,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaene;8-thia-3,5,12-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaene?
The InChIKey is ANDGJJZDGMWRBV-UHFFFAOYSA-N. The full InChI is InChI=1S/2C11H7N3.C10H6N2O.C10H6N2S.4C9H5N3O.3C9H5N3S/c1-2-4-9-8(3-1)5-13-10-6-12-7-14-11(9)10;1-2-4-9-8(3-1)5-13-11-10(9)6-12-7-14-11;2*1-2-4-8-7(3-1)10-9(13-8)5-11-6-12-10;1-2-10-3-6-7(1)13-8-4-11-5-12-9(6)8;1-2-10-3-7-6(1)9-8(13-7)4-11-5-12-9;1-2-6-8(11-3-1)9-7(13-6)4-10-5-12-9;1-2-6-8-7(4-10-5-12-8)13-9(6)11-3-1;1-2-10-3-6-7(1)13-8-4-11-5-12-9(6)8;1-2-10-3-7-6(1)9-8(13-7)4-11-5-12-9;1-2-6-8-7(4-10-5-12-8)13-9(6)11-3-1/h2*1-7H;2*1-6H;7*1-5H.
What are the key properties of [1]benzofuro[3,2-d]pyrimidine;[1]benzothiolo[3,2-d]pyrimidine;8-oxa-3,5,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaene;8-oxa-3,5,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaene;8-oxa-3,5,12-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaene;8-oxa-3,5,13-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaene;pyrimido[4,5-c]isoquinoline;pyrimido[5,4-c]isoquinoline;8-thia-3,5,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaene;8-thia-3,5,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaene;8-thia-3,5,12-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaene?
[1]benzofuro[3,2-d]pyrimidine;[1]benzothiolo[3,2-d]pyrimidine;8-oxa-3,5,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaene;8-oxa-3,5,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaene;8-oxa-3,5,12-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaene;8-oxa-3,5,13-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaene;pyrimido[4,5-c]isoquinoline;pyrimido[5,4-c]isoquinoline;8-thia-3,5,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaene;8-thia-3,5,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaene;8-thia-3,5,12-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaene has a molecular weight of 1965.12 g/mol, XLogP of 23.38, 0 rotatable bonds, 0 hydrogen bond donors, and 40 hydrogen bond acceptors.
Where does this data come from?
All data for [1]benzofuro[3,2-d]pyrimidine;[1]benzothiolo[3,2-d]pyrimidine;8-oxa-3,5,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaene;8-oxa-3,5,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaene;8-oxa-3,5,12-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaene;8-oxa-3,5,13-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaene;pyrimido[4,5-c]isoquinoline;pyrimido[5,4-c]isoquinoline;8-thia-3,5,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaene;8-thia-3,5,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaene;8-thia-3,5,12-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaene is sourced from PubChem (CID 157167997), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).