2-(1-azapentacyclo[10.6.1.02,7.08,19.013,18]nonadeca-2(7),3,5,8,10,12(19),13,15,17-nonaen-4-yl)-[1]benzofuro[2,3-d]pyrimidine

C28H15N3O — CID 122471174

IUPAC2-(1-azapentacyclo[10.6.1.02,7.08,19.013,18]nonadeca-2(7),3,5,8,10,12(19),13,15,17-nonaen-4-yl)-[1]benzofuro[2,3-d]pyrimidine
SMILESc1ccc2c(c1)oc1nc(-c3ccc4c5cccc6c7ccccc7n(c4c3)c65)ncc12
InChIInChI=1S/C28H15N3O/c1-3-10-23-17(6-1)20-8-5-9-21-18-13-12-16(14-24(18)31(23)26(20)21)27-29-15-22-19-7-2-4-11-25(19)32-28(22)30-27/h1-15H
InChIKeyQNMFCDQBOVARAP-UHFFFAOYSA-N
MW409.45 g/mol
LogP7.19
Rot. Bonds1

About 2-(1-azapentacyclo[10.6.1.02,7.08,19.013,18]nonadeca-2(7),3,5,8,10,12(19),13,15,17-nonaen-4-yl)-[1]benzofuro[2,3-d]pyrimidine

2-(1-azapentacyclo[10.6.1.02,7.08,19.013,18]nonadeca-2(7),3,5,8,10,12(19),13,15,17-nonaen-4-yl)-[1]benzofuro[2,3-d]pyrimidine (PubChem CID 122471174) has the molecular formula C28H15N3O and a molecular weight of 409.45 g/mol. Its IUPAC name is 2-(1-azapentacyclo[10.6.1.02,7.08,19.013,18]nonadeca-2(7),3,5,8,10,12(19),13,15,17-nonaen-4-yl)-[1]benzofuro[2,3-d]pyrimidine.

Molecular Properties

Compound Name2-(1-azapentacyclo[10.6.1.02,7.08,19.013,18]nonadeca-2(7),3,5,8,10,12(19),13,15,17-nonaen-4-yl)-[1]benzofuro[2,3-d]pyrimidine
PubChem CID122471174
Molecular FormulaC28H15N3O
Molecular Weight409.45 g/mol
Exact Mass409.12
IUPAC Name2-(1-azapentacyclo[10.6.1.02,7.08,19.013,18]nonadeca-2(7),3,5,8,10,12(19),13,15,17-nonaen-4-yl)-[1]benzofuro[2,3-d]pyrimidine
SMILESc1ccc2c(c1)oc1nc(-c3ccc4c5cccc6c7ccccc7n(c4c3)c65)ncc12
InChIInChI=1S/C28H15N3O/c1-3-10-23-17(6-1)20-8-5-9-21-18-13-12-16(14-24(18)31(23)26(20)21)27-29-15-22-19-7-2-4-11-25(19)32-28(22)30-27/h1-15H
InChIKeyQNMFCDQBOVARAP-UHFFFAOYSA-N
XLogP7.19
TPSA43.33 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500409.45
LogP ≤ 57.19
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze 2-(1-azapentacyclo[10.6.1.02,7.08,19.013,18]nonadeca-2(7),3,5,8,10,12(19),13,15,17-nonaen-4-yl)-[1]benzofuro[2,3-d]pyrimidine with MolForge

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Related Compounds

2-(4-carbazol-9-ylphenyl)-[1]benzofuro[2,3-d]pyrimidine
CID 118232443
1-(1-azapentacyclo[10.6.1.02,7.08,19.013,18]nonadeca-2(7),3,5,8,10,12(19),13,15,17-nonaen-4-yl)-[1]benzofuro[2,3-c]pyridine
CID 122471130
2-(1-azapentacyclo[10.6.1.02,7.08,19.013,18]nonadeca-2(7),3,5,8,10,12(19),13,15,17-nonaen-4-yl)-[1]benzothiolo[3,2-d]pyrimidine
CID 122471214
2-[3-[3-(1-azapentacyclo[10.6.1.02,7.08,19.013,18]nonadeca-2(7),3,5,8,10,12(19),13,15,17-nonaen-4-yl)phenyl]phenyl]xanthen-9-one
CID 176758561
N-[4-(1-azapentacyclo[10.6.1.02,7.08,19.013,18]nonadeca-2(7),3,5,8,10,12(19),13,15,17-nonaen-4-yl)phenyl]-N-(4-dibenzofuran-3-ylphenyl)-4-triphenylen-2-ylaniline
CID 118180041
6,21-di(dibenzofuran-3-yl)-9,24-diazanonacyclo[15.13.1.12,9.03,8.010,15.018,23.024,31.025,30.016,32]dotriaconta-1,3(8),4,6,10,12,14,16(32),17(31),18(23),19,21,25,27,29-pentadecaene
CID 154591200
N-[4-(1-azapentacyclo[10.6.1.02,7.08,19.013,18]nonadeca-2(7),3,5,8,10,12(19),13,15,17-nonaen-4-yl)phenyl]-N-dibenzofuran-2-yldibenzofuran-3-amine
CID 118179965
15-dibenzofuran-2-yl-3,10,12-triazahexacyclo[10.10.1.02,11.04,9.013,18.019,23]tricosa-1(22),2,4,6,8,10,13(18),14,16,19(23),20-undecaene
CID 126577892
17-(4-dibenzofuran-1-yl-6-phenyl-1,3,5-triazin-2-yl)-21-phenyl-14-azapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(21),2,4,6,8,10,12,15(20),16,18-decaene
CID 164757173
5-(9-dibenzofuran-3-ylcarbazol-3-yl)-1-azapentacyclo[10.6.1.02,7.08,19.013,18]nonadeca-2(7),3,5,8,10,12(19),13,15,17-nonaene
CID 122594946
27-dibenzofuran-2-yl-6-oxa-1-azaoctacyclo[17.10.1.02,18.04,16.05,13.07,12.023,30.024,29]triaconta-2(18),3,5(13),7,9,11,14,16,19,21,23(30),24(29),25,27-tetradecaene
CID 134434013
4-[3-[3-[3-[3-(4,6-diphenylpyrimidin-2-yl)phenyl]phenyl]phenyl]-5-phenylphenyl]-1-azapentacyclo[10.6.1.02,7.08,19.013,18]nonadeca-2(7),3,5,8,10,12(19),13,15,17-nonaene
CID 176758840

Frequently Asked Questions

What is the IUPAC name of 2-(1-azapentacyclo[10.6.1.02,7.08,19.013,18]nonadeca-2(7),3,5,8,10,12(19),13,15,17-nonaen-4-yl)-[1]benzofuro[2,3-d]pyrimidine?
The IUPAC name of 2-(1-azapentacyclo[10.6.1.02,7.08,19.013,18]nonadeca-2(7),3,5,8,10,12(19),13,15,17-nonaen-4-yl)-[1]benzofuro[2,3-d]pyrimidine (CID 122471174) is 2-(1-azapentacyclo[10.6.1.02,7.08,19.013,18]nonadeca-2(7),3,5,8,10,12(19),13,15,17-nonaen-4-yl)-[1]benzofuro[2,3-d]pyrimidine.
What is the SMILES notation for 2-(1-azapentacyclo[10.6.1.02,7.08,19.013,18]nonadeca-2(7),3,5,8,10,12(19),13,15,17-nonaen-4-yl)-[1]benzofuro[2,3-d]pyrimidine?
The canonical SMILES for 2-(1-azapentacyclo[10.6.1.02,7.08,19.013,18]nonadeca-2(7),3,5,8,10,12(19),13,15,17-nonaen-4-yl)-[1]benzofuro[2,3-d]pyrimidine is c1ccc2c(c1)oc1nc(-c3ccc4c5cccc6c7ccccc7n(c4c3)c65)ncc12.
What is the InChIKey of 2-(1-azapentacyclo[10.6.1.02,7.08,19.013,18]nonadeca-2(7),3,5,8,10,12(19),13,15,17-nonaen-4-yl)-[1]benzofuro[2,3-d]pyrimidine?
The InChIKey is QNMFCDQBOVARAP-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H15N3O/c1-3-10-23-17(6-1)20-8-5-9-21-18-13-12-16(14-24(18)31(23)26(20)21)27-29-15-22-19-7-2-4-11-25(19)32-28(22)30-27/h1-15H.
What are the key properties of 2-(1-azapentacyclo[10.6.1.02,7.08,19.013,18]nonadeca-2(7),3,5,8,10,12(19),13,15,17-nonaen-4-yl)-[1]benzofuro[2,3-d]pyrimidine?
2-(1-azapentacyclo[10.6.1.02,7.08,19.013,18]nonadeca-2(7),3,5,8,10,12(19),13,15,17-nonaen-4-yl)-[1]benzofuro[2,3-d]pyrimidine has a molecular weight of 409.45 g/mol, XLogP of 7.19, 1 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1-azapentacyclo[10.6.1.02,7.08,19.013,18]nonadeca-2(7),3,5,8,10,12(19),13,15,17-nonaen-4-yl)-[1]benzofuro[2,3-d]pyrimidine is sourced from PubChem (CID 122471174), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).