10-(4-chlorophenyl)-1,5,6,8,10,12-hexazatricyclo[7.3.0.03,7]dodeca-3(7),4,8,11-tetraen-2-one

C12H7ClN6O — CID 3072259

IUPAC10-(4-chlorophenyl)-1,5,6,8,10,12-hexazatricyclo[7.3.0.03,7]dodeca-3(7),4,8,11-tetraen-2-one
SMILESO=c1c2cn[nH]c2nc2n(-c3ccc(Cl)cc3)cnn12
InChIInChI=1S/C12H7ClN6O/c13-7-1-3-8(4-2-7)18-6-15-19-11(20)9-5-14-17-10(9)16-12(18)19/h1-6H,(H,14,17)
InChIKeyKVMUJUGVKGHKSN-UHFFFAOYSA-N
MW286.68 g/mol
LogP1.41
Rot. Bonds1

About 10-(4-chlorophenyl)-1,5,6,8,10,12-hexazatricyclo[7.3.0.03,7]dodeca-3(7),4,8,11-tetraen-2-one

10-(4-chlorophenyl)-1,5,6,8,10,12-hexazatricyclo[7.3.0.03,7]dodeca-3(7),4,8,11-tetraen-2-one (PubChem CID 3072259) has the molecular formula C12H7ClN6O and a molecular weight of 286.68 g/mol. Its IUPAC name is 10-(4-chlorophenyl)-1,5,6,8,10,12-hexazatricyclo[7.3.0.03,7]dodeca-3(7),4,8,11-tetraen-2-one.

Molecular Properties

Compound Name10-(4-chlorophenyl)-1,5,6,8,10,12-hexazatricyclo[7.3.0.03,7]dodeca-3(7),4,8,11-tetraen-2-one
PubChem CID3072259
Molecular FormulaC12H7ClN6O
Molecular Weight286.68 g/mol
Exact Mass286.04
IUPAC Name10-(4-chlorophenyl)-1,5,6,8,10,12-hexazatricyclo[7.3.0.03,7]dodeca-3(7),4,8,11-tetraen-2-one
SMILESO=c1c2cn[nH]c2nc2n(-c3ccc(Cl)cc3)cnn12
InChIInChI=1S/C12H7ClN6O/c13-7-1-3-8(4-2-7)18-6-15-19-11(20)9-5-14-17-10(9)16-12(18)19/h1-6H,(H,14,17)
InChIKeyKVMUJUGVKGHKSN-UHFFFAOYSA-N
XLogP1.41
TPSA80.87 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds1
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500286.68
LogP ≤ 51.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze 10-(4-chlorophenyl)-1,5,6,8,10,12-hexazatricyclo[7.3.0.03,7]dodeca-3(7),4,8,11-tetraen-2-one with MolForge

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Related Compounds

1-(4-chlorophenyl)-1H-pyrazolo[3,4-d]pyrimidin-4-ol
CID 135465285
1-(3-chlorophenyl)-1H-pyrazolo[3,4-d]pyrimidin-4-ol
CID 135399103
5-(4-chlorophenyl)-6-methyl-1-phenyl-1,5-dihydro-4H-pyrazolo[3,4-d]pyrimidin-4-one
CID 692972
5-butyl-1-(4-chlorophenyl)-1,5-dihydro-4H-pyrazolo[3,4-d]pyrimidin-4-one
CID 3241247
5-(4-chlorophenyl)-1-cycloheptyl-6-methyl-1H-pyrazolo[3,4-d]pyrimidin-4(5H)-one
CID 44442426
5-(2-chlorophenyl)-6-mercapto-2,5-dihydro-4H-pyrazolo[3,4-d]pyrimidin-4-one
CID 135433193
4H-Pyrazolo(3,4-d)(1,2,4)triazolo(1,5-a)pyrimidin-4-one, 1,8-dihydro-8-phenyl-
CID 3072256
4H-Pyrazolo(3,4-d)(1,2,4)triazolo(1,5-a)pyrimidin-4-one, 1,8-dihydro-8-(4-methylphenyl)-
CID 3072257
4H-Pyrazolo(3,4-d)(1,2,4)triazolo(1,5-a)pyrimidin-4-one, 1,8-dihydro-8-(4-fluorophenyl)-
CID 3072261
4H-Pyrazolo(3,4-d)(1,2,4)triazolo(1,5-a)pyrimidin-4-one, 1,8-dihydro-8-(3-fluorophenyl)-
CID 3072262
1-(4-Chlorophenyl)-5-(3-methylbutyl)-1H,4H,5H-pyrazolo[3,4-D]pyrimidin-4-one
CID 3240673
1,5-bis(4-chlorophenyl)-6-methyl-1H-pyrazolo[3,4-d]pyrimidin-4(5H)-one
CID 44442432

Frequently Asked Questions

What is the IUPAC name of 10-(4-chlorophenyl)-1,5,6,8,10,12-hexazatricyclo[7.3.0.03,7]dodeca-3(7),4,8,11-tetraen-2-one?
The IUPAC name of 10-(4-chlorophenyl)-1,5,6,8,10,12-hexazatricyclo[7.3.0.03,7]dodeca-3(7),4,8,11-tetraen-2-one (CID 3072259) is 10-(4-chlorophenyl)-1,5,6,8,10,12-hexazatricyclo[7.3.0.03,7]dodeca-3(7),4,8,11-tetraen-2-one.
What is the SMILES notation for 10-(4-chlorophenyl)-1,5,6,8,10,12-hexazatricyclo[7.3.0.03,7]dodeca-3(7),4,8,11-tetraen-2-one?
The canonical SMILES for 10-(4-chlorophenyl)-1,5,6,8,10,12-hexazatricyclo[7.3.0.03,7]dodeca-3(7),4,8,11-tetraen-2-one is O=c1c2cn[nH]c2nc2n(-c3ccc(Cl)cc3)cnn12.
What is the InChIKey of 10-(4-chlorophenyl)-1,5,6,8,10,12-hexazatricyclo[7.3.0.03,7]dodeca-3(7),4,8,11-tetraen-2-one?
The InChIKey is KVMUJUGVKGHKSN-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H7ClN6O/c13-7-1-3-8(4-2-7)18-6-15-19-11(20)9-5-14-17-10(9)16-12(18)19/h1-6H,(H,14,17).
What are the key properties of 10-(4-chlorophenyl)-1,5,6,8,10,12-hexazatricyclo[7.3.0.03,7]dodeca-3(7),4,8,11-tetraen-2-one?
10-(4-chlorophenyl)-1,5,6,8,10,12-hexazatricyclo[7.3.0.03,7]dodeca-3(7),4,8,11-tetraen-2-one has a molecular weight of 286.68 g/mol, XLogP of 1.41, 1 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 10-(4-chlorophenyl)-1,5,6,8,10,12-hexazatricyclo[7.3.0.03,7]dodeca-3(7),4,8,11-tetraen-2-one is sourced from PubChem (CID 3072259), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).