6-amino-5-benzoyl-16-(4-chlorophenyl)-3,4,7,8,10,12,13-heptazatetracyclo[7.7.0.02,7.011,15]hexadeca-1,3,5,9,11,15-hexaen-14-one

C22H13ClN8O2 — CID 136674779

IUPAC6-amino-5-benzoyl-16-(4-chlorophenyl)-3,4,7,8,10,12,13-heptazatetracyclo[7.7.0.02,7.011,15]hexadeca-1,3,5,9,11,15-hexaen-14-one
SMILESNc1c(C(=O)c2ccccc2)nnc2c3c(-c4ccc(Cl)cc4)c4c(=O)[nH]nc4nc3[nH]n12
InChIInChI=1S/C22H13ClN8O2/c23-12-8-6-10(7-9-12)13-14-20(25-19-15(13)22(33)29-27-19)30-31-18(24)16(26-28-21(14)31)17(32)11-4-2-1-3-5-11/h1-9H,24H2,(H,29,33)(H,25,27,30)
InChIKeySDHJXKRKIMQZCK-UHFFFAOYSA-N
MW456.85 g/mol
LogP2.98
Rot. Bonds3

About 6-amino-5-benzoyl-16-(4-chlorophenyl)-3,4,7,8,10,12,13-heptazatetracyclo[7.7.0.02,7.011,15]hexadeca-1,3,5,9,11,15-hexaen-14-one

6-amino-5-benzoyl-16-(4-chlorophenyl)-3,4,7,8,10,12,13-heptazatetracyclo[7.7.0.02,7.011,15]hexadeca-1,3,5,9,11,15-hexaen-14-one (PubChem CID 136674779) has the molecular formula C22H13ClN8O2 and a molecular weight of 456.85 g/mol. Its IUPAC name is 6-amino-5-benzoyl-16-(4-chlorophenyl)-3,4,7,8,10,12,13-heptazatetracyclo[7.7.0.02,7.011,15]hexadeca-1,3,5,9,11,15-hexaen-14-one.

Molecular Properties

Compound Name6-amino-5-benzoyl-16-(4-chlorophenyl)-3,4,7,8,10,12,13-heptazatetracyclo[7.7.0.02,7.011,15]hexadeca-1,3,5,9,11,15-hexaen-14-one
PubChem CID136674779
Molecular FormulaC22H13ClN8O2
Molecular Weight456.85 g/mol
Exact Mass456.08
IUPAC Name6-amino-5-benzoyl-16-(4-chlorophenyl)-3,4,7,8,10,12,13-heptazatetracyclo[7.7.0.02,7.011,15]hexadeca-1,3,5,9,11,15-hexaen-14-one
SMILESNc1c(C(=O)c2ccccc2)nnc2c3c(-c4ccc(Cl)cc4)c4c(=O)[nH]nc4nc3[nH]n12
InChIInChI=1S/C22H13ClN8O2/c23-12-8-6-10(7-9-12)13-14-20(25-19-15(13)22(33)29-27-19)30-31-18(24)16(26-28-21(14)31)17(32)11-4-2-1-3-5-11/h1-9H,24H2,(H,29,33)(H,25,27,30)
InChIKeySDHJXKRKIMQZCK-UHFFFAOYSA-N
XLogP2.98
TPSA147.71 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds3
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500456.85
LogP ≤ 52.98
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Analyze 6-amino-5-benzoyl-16-(4-chlorophenyl)-3,4,7,8,10,12,13-heptazatetracyclo[7.7.0.02,7.011,15]hexadeca-1,3,5,9,11,15-hexaen-14-one with MolForge

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Related Compounds

ethyl 16-(4-chlorophenyl)-6-methyl-14-oxo-3,4,7,8,10,12,13-heptazatetracyclo[7.7.0.02,7.011,15]hexadeca-1,3,5,9,11,15-hexaene-5-carboxylate
CID 136674792
5-acetyl-6-methyl-16-phenyl-3,4,7,8,10,12,13-heptazatetracyclo[7.7.0.02,7.011,15]hexadeca-1,3,5,9,11,15-hexaen-14-one
CID 136674787
(4-chlorophenyl)-[7-(4-chlorophenyl)-6-(methoxymethyl)-3-phenyl-5H-imidazo[1,2-b]pyrazol-2-yl]methanone
CID 136590558
[2-amino-6-(4-chlorophenyl)-3-pyridinyl]-phenylmethanone
CID 12782045
[5-amino-3-(4-chlorophenyl)-1,2,4-triazol-1-yl]-phenylmethanone
CID 50751012
methyl 2-amino-5-(4-chlorophenyl)-6-oxo-1H-pyrimidine-4-carboxylate
CID 135499579
N-[4-[3-(4-chlorophenyl)-7-oxo-2-(trifluoromethyl)-1H-pyrazolo[1,5-a]pyrimidin-5-yl]phenyl]benzamide
CID 155543204
3-(4-chlorophenyl)-6-(2-hydroxyethyl)-2-methyl-7-oxo-1H-pyrazolo[1,5-a]pyrimidine-5-carboxylic acid
CID 7061936
3-(4-chlorophenyl)-1H-1,2,4-triazole-5-carboxamide
CID 68802804
[4-amino-2-(4-chloroanilino)-1,3-thiazol-5-yl]-phenylmethanone
CID 1484799
N-[4-[4-(4-chlorophenyl)-5-sulfanylidene-1H-1,2,4-triazol-3-yl]phenyl]benzamide
CID 11269768
4-chloro-6-oxo-5-phenyl-1H-pyridazine-3-carboxylic acid
CID 91462779

Frequently Asked Questions

What is the IUPAC name of 6-amino-5-benzoyl-16-(4-chlorophenyl)-3,4,7,8,10,12,13-heptazatetracyclo[7.7.0.02,7.011,15]hexadeca-1,3,5,9,11,15-hexaen-14-one?
The IUPAC name of 6-amino-5-benzoyl-16-(4-chlorophenyl)-3,4,7,8,10,12,13-heptazatetracyclo[7.7.0.02,7.011,15]hexadeca-1,3,5,9,11,15-hexaen-14-one (CID 136674779) is 6-amino-5-benzoyl-16-(4-chlorophenyl)-3,4,7,8,10,12,13-heptazatetracyclo[7.7.0.02,7.011,15]hexadeca-1,3,5,9,11,15-hexaen-14-one.
What is the SMILES notation for 6-amino-5-benzoyl-16-(4-chlorophenyl)-3,4,7,8,10,12,13-heptazatetracyclo[7.7.0.02,7.011,15]hexadeca-1,3,5,9,11,15-hexaen-14-one?
The canonical SMILES for 6-amino-5-benzoyl-16-(4-chlorophenyl)-3,4,7,8,10,12,13-heptazatetracyclo[7.7.0.02,7.011,15]hexadeca-1,3,5,9,11,15-hexaen-14-one is Nc1c(C(=O)c2ccccc2)nnc2c3c(-c4ccc(Cl)cc4)c4c(=O)[nH]nc4nc3[nH]n12.
What is the InChIKey of 6-amino-5-benzoyl-16-(4-chlorophenyl)-3,4,7,8,10,12,13-heptazatetracyclo[7.7.0.02,7.011,15]hexadeca-1,3,5,9,11,15-hexaen-14-one?
The InChIKey is SDHJXKRKIMQZCK-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H13ClN8O2/c23-12-8-6-10(7-9-12)13-14-20(25-19-15(13)22(33)29-27-19)30-31-18(24)16(26-28-21(14)31)17(32)11-4-2-1-3-5-11/h1-9H,24H2,(H,29,33)(H,25,27,30).
What are the key properties of 6-amino-5-benzoyl-16-(4-chlorophenyl)-3,4,7,8,10,12,13-heptazatetracyclo[7.7.0.02,7.011,15]hexadeca-1,3,5,9,11,15-hexaen-14-one?
6-amino-5-benzoyl-16-(4-chlorophenyl)-3,4,7,8,10,12,13-heptazatetracyclo[7.7.0.02,7.011,15]hexadeca-1,3,5,9,11,15-hexaen-14-one has a molecular weight of 456.85 g/mol, XLogP of 2.98, 3 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 6-amino-5-benzoyl-16-(4-chlorophenyl)-3,4,7,8,10,12,13-heptazatetracyclo[7.7.0.02,7.011,15]hexadeca-1,3,5,9,11,15-hexaen-14-one is sourced from PubChem (CID 136674779), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).