12-[4-(chloromethyl)anilino]-7-(2,6-dichlorophenyl)-2,5,7,11,13-pentazatricyclo[7.4.0.02,6]trideca-1(13),3,5,9,11-pentaen-8-one

C21H13Cl3N6O — CID 176630106

IUPAC12-[4-(chloromethyl)anilino]-7-(2,6-dichlorophenyl)-2,5,7,11,13-pentazatricyclo[7.4.0.02,6]trideca-1(13),3,5,9,11-pentaen-8-one
SMILESO=c1c2cnc(Nc3ccc(CCl)cc3)nc2n2ccnc2n1-c1c(Cl)cccc1Cl
InChIInChI=1S/C21H13Cl3N6O/c22-10-12-4-6-13(7-5-12)27-20-26-11-14-18(28-20)29-9-8-25-21(29)30(19(14)31)17-15(23)2-1-3-16(17)24/h1-9,11H,10H2,(H,26,27,28)
InChIKeyQLCRHCHTCVYYRA-UHFFFAOYSA-N
MW471.74 g/mol
LogP5.22
Rot. Bonds4

About 12-[4-(chloromethyl)anilino]-7-(2,6-dichlorophenyl)-2,5,7,11,13-pentazatricyclo[7.4.0.02,6]trideca-1(13),3,5,9,11-pentaen-8-one

12-[4-(chloromethyl)anilino]-7-(2,6-dichlorophenyl)-2,5,7,11,13-pentazatricyclo[7.4.0.02,6]trideca-1(13),3,5,9,11-pentaen-8-one (PubChem CID 176630106) has the molecular formula C21H13Cl3N6O and a molecular weight of 471.74 g/mol. Its IUPAC name is 12-[4-(chloromethyl)anilino]-7-(2,6-dichlorophenyl)-2,5,7,11,13-pentazatricyclo[7.4.0.02,6]trideca-1(13),3,5,9,11-pentaen-8-one.

Molecular Properties

Compound Name12-[4-(chloromethyl)anilino]-7-(2,6-dichlorophenyl)-2,5,7,11,13-pentazatricyclo[7.4.0.02,6]trideca-1(13),3,5,9,11-pentaen-8-one
PubChem CID176630106
Molecular FormulaC21H13Cl3N6O
Molecular Weight471.74 g/mol
Exact Mass470.02
IUPAC Name12-[4-(chloromethyl)anilino]-7-(2,6-dichlorophenyl)-2,5,7,11,13-pentazatricyclo[7.4.0.02,6]trideca-1(13),3,5,9,11-pentaen-8-one
SMILESO=c1c2cnc(Nc3ccc(CCl)cc3)nc2n2ccnc2n1-c1c(Cl)cccc1Cl
InChIInChI=1S/C21H13Cl3N6O/c22-10-12-4-6-13(7-5-12)27-20-26-11-14-18(28-20)29-9-8-25-21(29)30(19(14)31)17-15(23)2-1-3-16(17)24/h1-9,11H,10H2,(H,26,27,28)
InChIKeyQLCRHCHTCVYYRA-UHFFFAOYSA-N
XLogP5.22
TPSA77.11 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500471.74
LogP ≤ 55.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze 12-[4-(chloromethyl)anilino]-7-(2,6-dichlorophenyl)-2,5,7,11,13-pentazatricyclo[7.4.0.02,6]trideca-1(13),3,5,9,11-pentaen-8-one with MolForge

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Related Compounds

7-(2-chloro-6-fluorophenyl)-12-[[2-(2,2-difluoroethyl)spiro[1,3-dihydroisoquinoline-4,1'-cyclopropane]-7-yl]amino]-2,5,7,11,13-pentazatricyclo[7.4.0.02,6]trideca-1(13),3,5,9,11-pentaen-8-one
CID 88868120
7-(2-chloro-6-fluorophenyl)-12-[[2-(2-fluoroethyl)-4,4-dimethyl-1,3-dihydroisoquinolin-7-yl]amino]-2,5,7,11,13-pentazatricyclo[7.4.0.02,6]trideca-1(13),3,5,9,11-pentaen-8-one
CID 88868154
7-(2-chlorophenyl)-12-[[1-(2-ethylbutyl)-4,4-dimethyl-2,3-dihydro-1H-isoquinolin-7-yl]amino]-2,5,7,11,13-pentazatricyclo[7.4.0.02,6]trideca-1(13),3,5,9,11-pentaen-8-one
CID 121331797
3-(2,6-dichlorophenyl)-1-methyl-7-[(2-methyl-3,4-dihydro-1H-isoquinolin-7-yl)amino]pyrimido[4,5-d]pyrimidine-2,4-dione
CID 58289952
7-(2-chlorophenyl)-12-[[5-(2-ethylpiperazin-1-yl)-2-pyridinyl]amino]-2,5,7,11,13-pentazatricyclo[7.4.0.02,6]trideca-1(13),3,5,9,11-pentaen-8-one
CID 121331798
4-amino-3-(2,6-dichlorophenyl)-7-[4-[(dimethylamino)methyl]anilino]pyrimido[4,5-d]pyrimidin-2-one
CID 46233964
N-[4-(chloromethyl)phenyl]-5-fluoropyrimidin-2-amine
CID 104606690
12-[3-chloro-5-methyl-4-(4-methylpiperazin-1-yl)anilino]-7-(2,6-dichlorophenyl)-3,6,7,11,13-pentazatricyclo[7.4.0.02,6]trideca-1(13),2,4,9,11-pentaen-8-one
CID 142514675
7-(2,6-dichlorophenyl)-12-[(2,5-dimethyl-3,4-dihydro-1H-isoquinolin-7-yl)amino]-3,6,7,11,13-pentazatricyclo[7.4.0.02,6]trideca-1(13),2,4,9,11-pentaen-8-one
CID 142514648
4-[4-[4-[(3-chlorophenyl)methyl]piperazin-1-yl]anilino]-9-(2,6-dimethylphenyl)-1,3,5,9,11-pentazatetracyclo[8.7.0.02,7.012,17]heptadeca-2,4,6,10,12,14,16-heptaen-8-one
CID 11388115
3-[2-chloro-6-(fluoromethyl)phenyl]-1-ethyl-7-[3-methyl-4-(4-methylpiperazin-1-yl)anilino]pyrimido[4,5-d]pyrimidine-2,4-dione
CID 58458132
6-(2,6-dichlorophenyl)-2-(4-hydroxyanilino)-8-methylpyrido[2,3-d]pyrimidin-7-one;ethane
CID 142923567

Frequently Asked Questions

What is the IUPAC name of 12-[4-(chloromethyl)anilino]-7-(2,6-dichlorophenyl)-2,5,7,11,13-pentazatricyclo[7.4.0.02,6]trideca-1(13),3,5,9,11-pentaen-8-one?
The IUPAC name of 12-[4-(chloromethyl)anilino]-7-(2,6-dichlorophenyl)-2,5,7,11,13-pentazatricyclo[7.4.0.02,6]trideca-1(13),3,5,9,11-pentaen-8-one (CID 176630106) is 12-[4-(chloromethyl)anilino]-7-(2,6-dichlorophenyl)-2,5,7,11,13-pentazatricyclo[7.4.0.02,6]trideca-1(13),3,5,9,11-pentaen-8-one.
What is the SMILES notation for 12-[4-(chloromethyl)anilino]-7-(2,6-dichlorophenyl)-2,5,7,11,13-pentazatricyclo[7.4.0.02,6]trideca-1(13),3,5,9,11-pentaen-8-one?
The canonical SMILES for 12-[4-(chloromethyl)anilino]-7-(2,6-dichlorophenyl)-2,5,7,11,13-pentazatricyclo[7.4.0.02,6]trideca-1(13),3,5,9,11-pentaen-8-one is O=c1c2cnc(Nc3ccc(CCl)cc3)nc2n2ccnc2n1-c1c(Cl)cccc1Cl.
What is the InChIKey of 12-[4-(chloromethyl)anilino]-7-(2,6-dichlorophenyl)-2,5,7,11,13-pentazatricyclo[7.4.0.02,6]trideca-1(13),3,5,9,11-pentaen-8-one?
The InChIKey is QLCRHCHTCVYYRA-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H13Cl3N6O/c22-10-12-4-6-13(7-5-12)27-20-26-11-14-18(28-20)29-9-8-25-21(29)30(19(14)31)17-15(23)2-1-3-16(17)24/h1-9,11H,10H2,(H,26,27,28).
What are the key properties of 12-[4-(chloromethyl)anilino]-7-(2,6-dichlorophenyl)-2,5,7,11,13-pentazatricyclo[7.4.0.02,6]trideca-1(13),3,5,9,11-pentaen-8-one?
12-[4-(chloromethyl)anilino]-7-(2,6-dichlorophenyl)-2,5,7,11,13-pentazatricyclo[7.4.0.02,6]trideca-1(13),3,5,9,11-pentaen-8-one has a molecular weight of 471.74 g/mol, XLogP of 5.22, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 12-[4-(chloromethyl)anilino]-7-(2,6-dichlorophenyl)-2,5,7,11,13-pentazatricyclo[7.4.0.02,6]trideca-1(13),3,5,9,11-pentaen-8-one is sourced from PubChem (CID 176630106), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).