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

C31H25FN4O2 — CID 135131742

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

(6aR,7R,10aS)-4-(2-fluorophenyl)-2-[2-(hydroxymethyl)quinolin-4-yl]-7,10a-dimethyl-8-oxo-5,6,6a,7-tetrahydrobenzo[h]quinazoline-9-carbonitrile (PubChem CID 135131742) has the molecular formula C31H25FN4O2 and a molecular weight of 504.57 g/mol. Its IUPAC name is (6aR,7R,10aS)-4-(2-fluorophenyl)-2-[2-(hydroxymethyl)quinolin-4-yl]-7,10a-dimethyl-8-oxo-5,6,6a,7-tetrahydrobenzo[h]quinazoline-9-carbonitrile.

Molecular Properties

• Compound Name: (6aR,7R,10aS)-4-(2-fluorophenyl)-2-[2-(hydroxymethyl)quinolin-4-yl]-7,10a-dimethyl-8-oxo-5,6,6a,7-tetrahydrobenzo[h]quinazoline-9-carbonitrile
• PubChem CID: 135131742
• Molecular Formula: C31H25FN4O2
• Molecular Weight: 504.57 g/mol
• Exact Mass: 504.20
• IUPAC Name: (6aR,7R,10aS)-4-(2-fluorophenyl)-2-[2-(hydroxymethyl)quinolin-4-yl]-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(-c4cc(CO)nc5ccccc45)nc(-c4ccccc4F)c3CC[C@H]12
• InChI: InChI=1S/C31H25FN4O2/c1-17-24-12-11-22-27(21-8-3-5-9-25(21)32)35-30(36-29(22)31(24,2)14-18(15-33)28(17)38)23-13-19(16-37)34-26-10-6-4-7-20(23)26/h3-10,13-14,17,24,37H,11-12,16H2,1-2H3/t17-,24-,31-/m1/s1
• InChIKey: POQJBWMBLZXPBA-HXIGGIJRSA-N
• XLogP: 5.48
• TPSA: 99.76 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 3
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	504.57
LogP ≤ 5	5.48
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

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

The IUPAC name of (6aR,7R,10aS)-4-(2-fluorophenyl)-2-[2-(hydroxymethyl)quinolin-4-yl]-7,10a-dimethyl-8-oxo-5,6,6a,7-tetrahydrobenzo[h]quinazoline-9-carbonitrile (CID 135131742) is (6aR,7R,10aS)-4-(2-fluorophenyl)-2-[2-(hydroxymethyl)quinolin-4-yl]-7,10a-dimethyl-8-oxo-5,6,6a,7-tetrahydrobenzo[h]quinazoline-9-carbonitrile.

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

The canonical SMILES for (6aR,7R,10aS)-4-(2-fluorophenyl)-2-[2-(hydroxymethyl)quinolin-4-yl]-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(-c4cc(CO)nc5ccccc45)nc(-c4ccccc4F)c3CC[C@H]12.

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

The InChIKey is POQJBWMBLZXPBA-HXIGGIJRSA-N. The full InChI is InChI=1S/C31H25FN4O2/c1-17-24-12-11-22-27(21-8-3-5-9-25(21)32)35-30(36-29(22)31(24,2)14-18(15-33)28(17)38)23-13-19(16-37)34-26-10-6-4-7-20(23)26/h3-10,13-14,17,24,37H,11-12,16H2,1-2H3/t17-,24-,31-/m1/s1.

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

(6aR,7R,10aS)-4-(2-fluorophenyl)-2-[2-(hydroxymethyl)quinolin-4-yl]-7,10a-dimethyl-8-oxo-5,6,6a,7-tetrahydrobenzo[h]quinazoline-9-carbonitrile has a molecular weight of 504.57 g/mol, XLogP of 5.48, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (6aR,7R,10aS)-4-(2-fluorophenyl)-2-[2-(hydroxymethyl)quinolin-4-yl]-7,10a-dimethyl-8-oxo-5,6,6a,7-tetrahydrobenzo[h]quinazoline-9-carbonitrile is sourced from PubChem (CID 135131742), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).