(6aR,7R,10aS)-2-(6,7-dihydro-5H-cyclopenta[b]pyridin-4-yl)-4-(2-fluorophenyl)-7,10a-dimethyl-8-oxo-5,6,6a,7-tetrahydrobenzo[h]quinazoline-9-carbonitrile

C29H25FN4O — CID 142378155

About (6aR,7R,10aS)-2-(6,7-dihydro-5H-cyclopenta[b]pyridin-4-yl)-4-(2-fluorophenyl)-7,10a-dimethyl-8-oxo-5,6,6a,7-tetrahydrobenzo[h]quinazoline-9-carbonitrile

(6aR,7R,10aS)-2-(6,7-dihydro-5H-cyclopenta[b]pyridin-4-yl)-4-(2-fluorophenyl)-7,10a-dimethyl-8-oxo-5,6,6a,7-tetrahydrobenzo[h]quinazoline-9-carbonitrile (PubChem CID 142378155) has the molecular formula C29H25FN4O and a molecular weight of 464.54 g/mol. Its IUPAC name is (6aR,7R,10aS)-2-(6,7-dihydro-5H-cyclopenta[b]pyridin-4-yl)-4-(2-fluorophenyl)-7,10a-dimethyl-8-oxo-5,6,6a,7-tetrahydrobenzo[h]quinazoline-9-carbonitrile.

Molecular Properties

• Compound Name: (6aR,7R,10aS)-2-(6,7-dihydro-5H-cyclopenta[b]pyridin-4-yl)-4-(2-fluorophenyl)-7,10a-dimethyl-8-oxo-5,6,6a,7-tetrahydrobenzo[h]quinazoline-9-carbonitrile
• PubChem CID: 142378155
• Molecular Formula: C29H25FN4O
• Molecular Weight: 464.54 g/mol
• Exact Mass: 464.20
• IUPAC Name: (6aR,7R,10aS)-2-(6,7-dihydro-5H-cyclopenta[b]pyridin-4-yl)-4-(2-fluorophenyl)-7,10a-dimethyl-8-oxo-5,6,6a,7-tetrahydrobenzo[h]quinazoline-9-carbonitrile
• SMILES: C[C@H]1C(=O)C(C#N)=C[C@@]2(C)c3nc(-c4ccnc5c4CCC5)nc(-c4ccccc4F)c3CC[C@H]12
• InChI: InChI=1S/C29H25FN4O/c1-16-22-11-10-21-25(20-6-3-4-8-23(20)30)33-28(19-12-13-32-24-9-5-7-18(19)24)34-27(21)29(22,2)14-17(15-31)26(16)35/h3-4,6,8,12-14,16,22H,5,7,9-11H2,1-2H3/t16-,22-,29-/m1/s1
• InChIKey: YEPACXFBNRTSCF-VSUWZMIJSA-N
• XLogP: 5.32
• TPSA: 79.53 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 2
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	464.54
LogP ≤ 5	5.32
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of (6aR,7R,10aS)-2-(6,7-dihydro-5H-cyclopenta[b]pyridin-4-yl)-4-(2-fluorophenyl)-7,10a-dimethyl-8-oxo-5,6,6a,7-tetrahydrobenzo[h]quinazoline-9-carbonitrile?

The IUPAC name of (6aR,7R,10aS)-2-(6,7-dihydro-5H-cyclopenta[b]pyridin-4-yl)-4-(2-fluorophenyl)-7,10a-dimethyl-8-oxo-5,6,6a,7-tetrahydrobenzo[h]quinazoline-9-carbonitrile (CID 142378155) is (6aR,7R,10aS)-2-(6,7-dihydro-5H-cyclopenta[b]pyridin-4-yl)-4-(2-fluorophenyl)-7,10a-dimethyl-8-oxo-5,6,6a,7-tetrahydrobenzo[h]quinazoline-9-carbonitrile.

What is the SMILES notation for (6aR,7R,10aS)-2-(6,7-dihydro-5H-cyclopenta[b]pyridin-4-yl)-4-(2-fluorophenyl)-7,10a-dimethyl-8-oxo-5,6,6a,7-tetrahydrobenzo[h]quinazoline-9-carbonitrile?

The canonical SMILES for (6aR,7R,10aS)-2-(6,7-dihydro-5H-cyclopenta[b]pyridin-4-yl)-4-(2-fluorophenyl)-7,10a-dimethyl-8-oxo-5,6,6a,7-tetrahydrobenzo[h]quinazoline-9-carbonitrile is C[C@H]1C(=O)C(C#N)=C[C@@]2(C)c3nc(-c4ccnc5c4CCC5)nc(-c4ccccc4F)c3CC[C@H]12.

What is the InChIKey of (6aR,7R,10aS)-2-(6,7-dihydro-5H-cyclopenta[b]pyridin-4-yl)-4-(2-fluorophenyl)-7,10a-dimethyl-8-oxo-5,6,6a,7-tetrahydrobenzo[h]quinazoline-9-carbonitrile?

The InChIKey is YEPACXFBNRTSCF-VSUWZMIJSA-N. The full InChI is InChI=1S/C29H25FN4O/c1-16-22-11-10-21-25(20-6-3-4-8-23(20)30)33-28(19-12-13-32-24-9-5-7-18(19)24)34-27(21)29(22,2)14-17(15-31)26(16)35/h3-4,6,8,12-14,16,22H,5,7,9-11H2,1-2H3/t16-,22-,29-/m1/s1.

What are the key properties of (6aR,7R,10aS)-2-(6,7-dihydro-5H-cyclopenta[b]pyridin-4-yl)-4-(2-fluorophenyl)-7,10a-dimethyl-8-oxo-5,6,6a,7-tetrahydrobenzo[h]quinazoline-9-carbonitrile?

(6aR,7R,10aS)-2-(6,7-dihydro-5H-cyclopenta[b]pyridin-4-yl)-4-(2-fluorophenyl)-7,10a-dimethyl-8-oxo-5,6,6a,7-tetrahydrobenzo[h]quinazoline-9-carbonitrile has a molecular weight of 464.54 g/mol, XLogP of 5.32, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (6aR,7R,10aS)-2-(6,7-dihydro-5H-cyclopenta[b]pyridin-4-yl)-4-(2-fluorophenyl)-7,10a-dimethyl-8-oxo-5,6,6a,7-tetrahydrobenzo[h]quinazoline-9-carbonitrile is sourced from PubChem (CID 142378155), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).