3-[(6aS,7S,10aR)-9-cyano-7-methyl-8-oxo-5,6,6a,7-tetrahydrobenzo[h]quinazolin-10a-yl]-N-phenylbenzamide

C27H22N4O2 — CID 118291708

IUPAC3-[(6aS,7S,10aR)-9-cyano-7-methyl-8-oxo-5,6,6a,7-tetrahydrobenzo[h]quinazolin-10a-yl]-N-phenylbenzamide
SMILESC[C@@H]1C(=O)C(C#N)=C[C@]2(c3cccc(C(=O)Nc4ccccc4)c3)c3ncncc3CC[C@@H]12
InChIInChI=1S/C27H22N4O2/c1-17-23-11-10-19-15-29-16-30-25(19)27(23,13-20(14-28)24(17)32)21-7-5-6-18(12-21)26(33)31-22-8-3-2-4-9-22/h2-9,12-13,15-17,23H,10-11H2,1H3,(H,31,33)/t17-,23-,27+/m0/s1
InChIKeyLLWALXROCMJIGS-XMFBKKLCSA-N
MW434.50 g/mol
LogP4.25
Rot. Bonds3

About 3-[(6aS,7S,10aR)-9-cyano-7-methyl-8-oxo-5,6,6a,7-tetrahydrobenzo[h]quinazolin-10a-yl]-N-phenylbenzamide

3-[(6aS,7S,10aR)-9-cyano-7-methyl-8-oxo-5,6,6a,7-tetrahydrobenzo[h]quinazolin-10a-yl]-N-phenylbenzamide (PubChem CID 118291708) has the molecular formula C27H22N4O2 and a molecular weight of 434.50 g/mol. Its IUPAC name is 3-[(6aS,7S,10aR)-9-cyano-7-methyl-8-oxo-5,6,6a,7-tetrahydrobenzo[h]quinazolin-10a-yl]-N-phenylbenzamide.

Molecular Properties

Compound Name3-[(6aS,7S,10aR)-9-cyano-7-methyl-8-oxo-5,6,6a,7-tetrahydrobenzo[h]quinazolin-10a-yl]-N-phenylbenzamide
PubChem CID118291708
Molecular FormulaC27H22N4O2
Molecular Weight434.50 g/mol
Exact Mass434.17
IUPAC Name3-[(6aS,7S,10aR)-9-cyano-7-methyl-8-oxo-5,6,6a,7-tetrahydrobenzo[h]quinazolin-10a-yl]-N-phenylbenzamide
SMILESC[C@@H]1C(=O)C(C#N)=C[C@]2(c3cccc(C(=O)Nc4ccccc4)c3)c3ncncc3CC[C@@H]12
InChIInChI=1S/C27H22N4O2/c1-17-23-11-10-19-15-29-16-30-25(19)27(23,13-20(14-28)24(17)32)21-7-5-6-18(12-21)26(33)31-22-8-3-2-4-9-22/h2-9,12-13,15-17,23H,10-11H2,1H3,(H,31,33)/t17-,23-,27+/m0/s1
InChIKeyLLWALXROCMJIGS-XMFBKKLCSA-N
XLogP4.25
TPSA95.74 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500434.50
LogP ≤ 54.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

3-[(6aS,7S)-9-cyano-7-methyl-8-oxo-5,6,6a,7-tetrahydrobenzo[h]quinazolin-10a-yl]-N-propylbenzamide
CID 118291398
(6aS,7S,10aR)-4-[1-(2-hydroxyethyl)pyrazol-4-yl]-2,7-dimethyl-8-oxo-10a-phenyl-5,6,6a,7-tetrahydrobenzo[h]quinazoline-9-carbonitrile
CID 118290997
(9aR)-6-methyl-7-oxo-9a-phenyl-3-(1-pyridin-4-ylpyrazol-4-yl)-4,5,5a,6-tetrahydro-1H-benzo[g]indazole-8-carbonitrile
CID 118257586
(9aR)-6-methyl-7-oxo-9a-phenyl-3-(1-pyridin-3-ylpyrazol-4-yl)-4,5,5a,6-tetrahydro-1H-benzo[g]indazole-8-carbonitrile
CID 118257662
(5aS,6S,9aR)-9a-benzyl-1,6-dimethyl-7-oxo-4,5,5a,6-tetrahydrobenzo[g]indazole-8-carbonitrile
CID 118291446
barium(2+);bis(3-(phenylcarbamoyl)benzenesulfonate);hydrate
CID 2749173
4-methoxy-7,10a-dimethyl-8-oxo-5,6,6a,7-tetrahydrobenzo[h]quinazoline-9-carbonitrile
CID 77393181
ethyl 4-[(6aS,7S,9Z,10aS)-9-(hydroxymethylidene)-7-methyl-8-oxo-6,6a,7,10-tetrahydro-5H-benzo[h]quinazolin-10a-yl]benzoate
CID 118291392
(1S,6S,7R)-3-(2-methoxyethyl)-7-methyl-2,8-dioxo-1-phenyl-3-azabicyclo[4.4.1]undec-9-ene-9-carbonitrile
CID 163517478
7,7-dimethyl-N-phenyl-5,6,8,9-tetrahydrobenzo[7]annulene-3-carboxamide
CID 54464525
3-[3-[(5aS,6S,9aR)-8-cyano-2,6,9a-trimethyl-7-oxo-4,5,5a,6-tetrahydrobenzo[e]benzimidazol-3-yl]phenyl]propanoic acid
CID 122496325
3,3-dimethyl-2-oxo-N-phenyl-1H-indole-6-carboxamide
CID 14624056

Frequently Asked Questions

What is the IUPAC name of 3-[(6aS,7S,10aR)-9-cyano-7-methyl-8-oxo-5,6,6a,7-tetrahydrobenzo[h]quinazolin-10a-yl]-N-phenylbenzamide?
The IUPAC name of 3-[(6aS,7S,10aR)-9-cyano-7-methyl-8-oxo-5,6,6a,7-tetrahydrobenzo[h]quinazolin-10a-yl]-N-phenylbenzamide (CID 118291708) is 3-[(6aS,7S,10aR)-9-cyano-7-methyl-8-oxo-5,6,6a,7-tetrahydrobenzo[h]quinazolin-10a-yl]-N-phenylbenzamide.
What is the SMILES notation for 3-[(6aS,7S,10aR)-9-cyano-7-methyl-8-oxo-5,6,6a,7-tetrahydrobenzo[h]quinazolin-10a-yl]-N-phenylbenzamide?
The canonical SMILES for 3-[(6aS,7S,10aR)-9-cyano-7-methyl-8-oxo-5,6,6a,7-tetrahydrobenzo[h]quinazolin-10a-yl]-N-phenylbenzamide is C[C@@H]1C(=O)C(C#N)=C[C@]2(c3cccc(C(=O)Nc4ccccc4)c3)c3ncncc3CC[C@@H]12.
What is the InChIKey of 3-[(6aS,7S,10aR)-9-cyano-7-methyl-8-oxo-5,6,6a,7-tetrahydrobenzo[h]quinazolin-10a-yl]-N-phenylbenzamide?
The InChIKey is LLWALXROCMJIGS-XMFBKKLCSA-N. The full InChI is InChI=1S/C27H22N4O2/c1-17-23-11-10-19-15-29-16-30-25(19)27(23,13-20(14-28)24(17)32)21-7-5-6-18(12-21)26(33)31-22-8-3-2-4-9-22/h2-9,12-13,15-17,23H,10-11H2,1H3,(H,31,33)/t17-,23-,27+/m0/s1.
What are the key properties of 3-[(6aS,7S,10aR)-9-cyano-7-methyl-8-oxo-5,6,6a,7-tetrahydrobenzo[h]quinazolin-10a-yl]-N-phenylbenzamide?
3-[(6aS,7S,10aR)-9-cyano-7-methyl-8-oxo-5,6,6a,7-tetrahydrobenzo[h]quinazolin-10a-yl]-N-phenylbenzamide has a molecular weight of 434.50 g/mol, XLogP of 4.25, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(6aS,7S,10aR)-9-cyano-7-methyl-8-oxo-5,6,6a,7-tetrahydrobenzo[h]quinazolin-10a-yl]-N-phenylbenzamide is sourced from PubChem (CID 118291708), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).