(6aR,7R,10aS)-4-(2-fluorophenyl)-7,10a-dimethyl-8-oxo-2-(3-phenyl-4-pyridinyl)-5,6,6a,7-tetrahydrobenzo[h]quinazoline-9-carbonitrile

C32H25FN4O — CID 135131813

IUPAC(6aR,7R,10aS)-4-(2-fluorophenyl)-7,10a-dimethyl-8-oxo-2-(3-phenyl-4-pyridinyl)-5,6,6a,7-tetrahydrobenzo[h]quinazoline-9-carbonitrile
SMILESC[C@H]1C(=O)C(C#N)=C[C@@]2(C)c3nc(-c4ccncc4-c4ccccc4)nc(-c4ccccc4F)c3CC[C@H]12
InChIInChI=1S/C32H25FN4O/c1-19-26-13-12-24-28(23-10-6-7-11-27(23)33)36-31(37-30(24)32(26,2)16-21(17-34)29(19)38)22-14-15-35-18-25(22)20-8-4-3-5-9-20/h3-11,14-16,18-19,26H,12-13H2,1-2H3/t19-,26-,32-/m1/s1
InChIKeyGILQJUPZNFUIOC-GHQHYSNESA-N
MW500.58 g/mol
LogP6.50
Rot. Bonds3

About (6aR,7R,10aS)-4-(2-fluorophenyl)-7,10a-dimethyl-8-oxo-2-(3-phenyl-4-pyridinyl)-5,6,6a,7-tetrahydrobenzo[h]quinazoline-9-carbonitrile

(6aR,7R,10aS)-4-(2-fluorophenyl)-7,10a-dimethyl-8-oxo-2-(3-phenyl-4-pyridinyl)-5,6,6a,7-tetrahydrobenzo[h]quinazoline-9-carbonitrile (PubChem CID 135131813) has the molecular formula C32H25FN4O and a molecular weight of 500.58 g/mol. Its IUPAC name is (6aR,7R,10aS)-4-(2-fluorophenyl)-7,10a-dimethyl-8-oxo-2-(3-phenyl-4-pyridinyl)-5,6,6a,7-tetrahydrobenzo[h]quinazoline-9-carbonitrile.

Molecular Properties

Compound Name(6aR,7R,10aS)-4-(2-fluorophenyl)-7,10a-dimethyl-8-oxo-2-(3-phenyl-4-pyridinyl)-5,6,6a,7-tetrahydrobenzo[h]quinazoline-9-carbonitrile
PubChem CID135131813
Molecular FormulaC32H25FN4O
Molecular Weight500.58 g/mol
Exact Mass500.20
IUPAC Name(6aR,7R,10aS)-4-(2-fluorophenyl)-7,10a-dimethyl-8-oxo-2-(3-phenyl-4-pyridinyl)-5,6,6a,7-tetrahydrobenzo[h]quinazoline-9-carbonitrile
SMILESC[C@H]1C(=O)C(C#N)=C[C@@]2(C)c3nc(-c4ccncc4-c4ccccc4)nc(-c4ccccc4F)c3CC[C@H]12
InChIInChI=1S/C32H25FN4O/c1-19-26-13-12-24-28(23-10-6-7-11-27(23)33)36-31(37-30(24)32(26,2)16-21(17-34)29(19)38)22-14-15-35-18-25(22)20-8-4-3-5-9-20/h3-11,14-16,18-19,26H,12-13H2,1-2H3/t19-,26-,32-/m1/s1
InChIKeyGILQJUPZNFUIOC-GHQHYSNESA-N
XLogP6.50
TPSA79.53 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500500.58
LogP ≤ 56.50
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze (6aR,7R,10aS)-4-(2-fluorophenyl)-7,10a-dimethyl-8-oxo-2-(3-phenyl-4-pyridinyl)-5,6,6a,7-tetrahydrobenzo[h]quinazoline-9-carbonitrile with MolForge

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Related Compounds

(6aS,7S,10aS)-2-anilino-7-methyl-8-oxo-10a-phenyl-5,6,6a,7,9,10-hexahydrobenzo[h]quinazoline-9-carbonitrile
CID 118291647
7-(4-fluorophenyl)-2-(4-phenylpiperazin-1-yl)-7,8-dihydroquinazolin-5(6H)-one
CID 665531
2-(3,4-dihydroisoquinolin-2(1H)-yl)-7-(4-methylphenyl)-7,8-dihydroquinazolin-5(6H)-one
CID 4563710
2-(3,4-dihydroisoquinolin-2(1H)-yl)-7-phenyl-7,8-dihydroquinazolin-5(6H)-one
CID 4602970
IDH1 Inhibitor 2
CID 118290999
(6aR,7R,10aS)-4-(4-fluorophenyl)-7,10a-dimethyl-2-(2-methyl-4-pyridinyl)-8-oxo-5,6,6a,7-tetrahydrobenzo[h]quinazoline-9-carbonitrile
CID 135131200
(6aS,10aR)-4-(2-fluorophenyl)-7,7,10a-trimethyl-8-oxo-2-quinolin-4-yl-6,6a-dihydro-5H-benzo[h]quinazoline-9-carbonitrile
CID 135131274
(5aR,6R,9aS)-4-(2-fluorophenyl)-6,9a-dimethyl-7-oxo-2-quinolin-4-yl-5a,6-dihydro-5H-indeno[1,2-d]pyrimidine-8-carbonitrile
CID 135131546
(6aR,7R,10aS)-4-benzyl-7,10a-dimethyl-8-oxo-2-pyridin-4-yl-5,6,6a,7-tetrahydrobenzo[h]quinazoline-9-carbonitrile
CID 135131555
(6aR,7R,10aS)-4-(2-fluorophenyl)-7,10a-dimethyl-8-oxo-2-quinolin-4-yl-5,6,6a,7-tetrahydrobenzo[h]quinazoline-9-carbonitrile
CID 135131593
(6aR,7R,10aS)-2-(2-cyclopropyl-4-pyridinyl)-4-(2-fluorophenyl)-7-methyl-8-oxo-10a-propyl-5,6,6a,7-tetrahydrobenzo[h]quinazoline-9-carbonitrile
CID 135131618
(5aR,6R,9aS)-2-(2-cyclopropyl-4-pyridinyl)-4-(2-fluorophenyl)-6,9a-dimethyl-7-oxo-5a,6-dihydro-5H-indeno[1,2-d]pyrimidine-8-carbonitrile
CID 135131714

Frequently Asked Questions

What is the IUPAC name of (6aR,7R,10aS)-4-(2-fluorophenyl)-7,10a-dimethyl-8-oxo-2-(3-phenyl-4-pyridinyl)-5,6,6a,7-tetrahydrobenzo[h]quinazoline-9-carbonitrile?
The IUPAC name of (6aR,7R,10aS)-4-(2-fluorophenyl)-7,10a-dimethyl-8-oxo-2-(3-phenyl-4-pyridinyl)-5,6,6a,7-tetrahydrobenzo[h]quinazoline-9-carbonitrile (CID 135131813) is (6aR,7R,10aS)-4-(2-fluorophenyl)-7,10a-dimethyl-8-oxo-2-(3-phenyl-4-pyridinyl)-5,6,6a,7-tetrahydrobenzo[h]quinazoline-9-carbonitrile.
What is the SMILES notation for (6aR,7R,10aS)-4-(2-fluorophenyl)-7,10a-dimethyl-8-oxo-2-(3-phenyl-4-pyridinyl)-5,6,6a,7-tetrahydrobenzo[h]quinazoline-9-carbonitrile?
The canonical SMILES for (6aR,7R,10aS)-4-(2-fluorophenyl)-7,10a-dimethyl-8-oxo-2-(3-phenyl-4-pyridinyl)-5,6,6a,7-tetrahydrobenzo[h]quinazoline-9-carbonitrile is C[C@H]1C(=O)C(C#N)=C[C@@]2(C)c3nc(-c4ccncc4-c4ccccc4)nc(-c4ccccc4F)c3CC[C@H]12.
What is the InChIKey of (6aR,7R,10aS)-4-(2-fluorophenyl)-7,10a-dimethyl-8-oxo-2-(3-phenyl-4-pyridinyl)-5,6,6a,7-tetrahydrobenzo[h]quinazoline-9-carbonitrile?
The InChIKey is GILQJUPZNFUIOC-GHQHYSNESA-N. The full InChI is InChI=1S/C32H25FN4O/c1-19-26-13-12-24-28(23-10-6-7-11-27(23)33)36-31(37-30(24)32(26,2)16-21(17-34)29(19)38)22-14-15-35-18-25(22)20-8-4-3-5-9-20/h3-11,14-16,18-19,26H,12-13H2,1-2H3/t19-,26-,32-/m1/s1.
What are the key properties of (6aR,7R,10aS)-4-(2-fluorophenyl)-7,10a-dimethyl-8-oxo-2-(3-phenyl-4-pyridinyl)-5,6,6a,7-tetrahydrobenzo[h]quinazoline-9-carbonitrile?
(6aR,7R,10aS)-4-(2-fluorophenyl)-7,10a-dimethyl-8-oxo-2-(3-phenyl-4-pyridinyl)-5,6,6a,7-tetrahydrobenzo[h]quinazoline-9-carbonitrile has a molecular weight of 500.58 g/mol, XLogP of 6.50, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (6aR,7R,10aS)-4-(2-fluorophenyl)-7,10a-dimethyl-8-oxo-2-(3-phenyl-4-pyridinyl)-5,6,6a,7-tetrahydrobenzo[h]quinazoline-9-carbonitrile is sourced from PubChem (CID 135131813), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).