(6aR,7R,10aR)-4-(2-fluorophenyl)-8-hydroxy-7,10a-dimethyl-2-(3-methyl-4-pyridinyl)-6,6a,7,10-tetrahydro-5H-benzo[h]quinazoline-9-carbonitrile

C27H25FN4O — CID 135131686

About (6aR,7R,10aR)-4-(2-fluorophenyl)-8-hydroxy-7,10a-dimethyl-2-(3-methyl-4-pyridinyl)-6,6a,7,10-tetrahydro-5H-benzo[h]quinazoline-9-carbonitrile

(6aR,7R,10aR)-4-(2-fluorophenyl)-8-hydroxy-7,10a-dimethyl-2-(3-methyl-4-pyridinyl)-6,6a,7,10-tetrahydro-5H-benzo[h]quinazoline-9-carbonitrile (PubChem CID 135131686) has the molecular formula C27H25FN4O and a molecular weight of 440.52 g/mol. Its IUPAC name is (6aR,7R,10aR)-4-(2-fluorophenyl)-8-hydroxy-7,10a-dimethyl-2-(3-methyl-4-pyridinyl)-6,6a,7,10-tetrahydro-5H-benzo[h]quinazoline-9-carbonitrile.

Molecular Properties

• Compound Name: (6aR,7R,10aR)-4-(2-fluorophenyl)-8-hydroxy-7,10a-dimethyl-2-(3-methyl-4-pyridinyl)-6,6a,7,10-tetrahydro-5H-benzo[h]quinazoline-9-carbonitrile
• PubChem CID: 135131686
• Molecular Formula: C27H25FN4O
• Molecular Weight: 440.52 g/mol
• Exact Mass: 440.20
• IUPAC Name: (6aR,7R,10aR)-4-(2-fluorophenyl)-8-hydroxy-7,10a-dimethyl-2-(3-methyl-4-pyridinyl)-6,6a,7,10-tetrahydro-5H-benzo[h]quinazoline-9-carbonitrile
• SMILES: Cc1cnccc1-c1nc(-c2ccccc2F)c2c(n1)[C@]1(C)CC(C#N)=C(O)[C@H](C)[C@H]1CC2
• InChI: InChI=1S/C27H25FN4O/c1-15-14-30-11-10-18(15)26-31-23(19-6-4-5-7-22(19)28)20-8-9-21-16(2)24(33)17(13-29)12-27(21,3)25(20)32-26/h4-7,10-11,14,16,21,33H,8-9,12H2,1-3H3/t16-,21-,27-/m1/s1
• InChIKey: IOYBGKKAHHCRLS-YIPKYWMUSA-N
• XLogP: 5.85
• TPSA: 82.69 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 2
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	440.52
LogP ≤ 5	5.85
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of (6aR,7R,10aR)-4-(2-fluorophenyl)-8-hydroxy-7,10a-dimethyl-2-(3-methyl-4-pyridinyl)-6,6a,7,10-tetrahydro-5H-benzo[h]quinazoline-9-carbonitrile?

The IUPAC name of (6aR,7R,10aR)-4-(2-fluorophenyl)-8-hydroxy-7,10a-dimethyl-2-(3-methyl-4-pyridinyl)-6,6a,7,10-tetrahydro-5H-benzo[h]quinazoline-9-carbonitrile (CID 135131686) is (6aR,7R,10aR)-4-(2-fluorophenyl)-8-hydroxy-7,10a-dimethyl-2-(3-methyl-4-pyridinyl)-6,6a,7,10-tetrahydro-5H-benzo[h]quinazoline-9-carbonitrile.

What is the SMILES notation for (6aR,7R,10aR)-4-(2-fluorophenyl)-8-hydroxy-7,10a-dimethyl-2-(3-methyl-4-pyridinyl)-6,6a,7,10-tetrahydro-5H-benzo[h]quinazoline-9-carbonitrile?

The canonical SMILES for (6aR,7R,10aR)-4-(2-fluorophenyl)-8-hydroxy-7,10a-dimethyl-2-(3-methyl-4-pyridinyl)-6,6a,7,10-tetrahydro-5H-benzo[h]quinazoline-9-carbonitrile is Cc1cnccc1-c1nc(-c2ccccc2F)c2c(n1)[C@]1(C)CC(C#N)=C(O)[C@H](C)[C@H]1CC2.

What is the InChIKey of (6aR,7R,10aR)-4-(2-fluorophenyl)-8-hydroxy-7,10a-dimethyl-2-(3-methyl-4-pyridinyl)-6,6a,7,10-tetrahydro-5H-benzo[h]quinazoline-9-carbonitrile?

The InChIKey is IOYBGKKAHHCRLS-YIPKYWMUSA-N. The full InChI is InChI=1S/C27H25FN4O/c1-15-14-30-11-10-18(15)26-31-23(19-6-4-5-7-22(19)28)20-8-9-21-16(2)24(33)17(13-29)12-27(21,3)25(20)32-26/h4-7,10-11,14,16,21,33H,8-9,12H2,1-3H3/t16-,21-,27-/m1/s1.

What are the key properties of (6aR,7R,10aR)-4-(2-fluorophenyl)-8-hydroxy-7,10a-dimethyl-2-(3-methyl-4-pyridinyl)-6,6a,7,10-tetrahydro-5H-benzo[h]quinazoline-9-carbonitrile?

(6aR,7R,10aR)-4-(2-fluorophenyl)-8-hydroxy-7,10a-dimethyl-2-(3-methyl-4-pyridinyl)-6,6a,7,10-tetrahydro-5H-benzo[h]quinazoline-9-carbonitrile has a molecular weight of 440.52 g/mol, XLogP of 5.85, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (6aR,7R,10aR)-4-(2-fluorophenyl)-8-hydroxy-7,10a-dimethyl-2-(3-methyl-4-pyridinyl)-6,6a,7,10-tetrahydro-5H-benzo[h]quinazoline-9-carbonitrile is sourced from PubChem (CID 135131686), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).