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

C33H29FN4O — CID 135131536

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

(6aS,7R,10aR)-4-(2-fluorophenyl)-7,10a-dimethyl-8-oxo-7-propyl-2-quinolin-4-yl-6,6a-dihydro-5H-benzo[h]quinazoline-9-carbonitrile (PubChem CID 135131536) has the molecular formula C33H29FN4O and a molecular weight of 516.62 g/mol. Its IUPAC name is (6aS,7R,10aR)-4-(2-fluorophenyl)-7,10a-dimethyl-8-oxo-7-propyl-2-quinolin-4-yl-6,6a-dihydro-5H-benzo[h]quinazoline-9-carbonitrile.

Molecular Properties

• Compound Name: (6aS,7R,10aR)-4-(2-fluorophenyl)-7,10a-dimethyl-8-oxo-7-propyl-2-quinolin-4-yl-6,6a-dihydro-5H-benzo[h]quinazoline-9-carbonitrile
• PubChem CID: 135131536
• Molecular Formula: C33H29FN4O
• Molecular Weight: 516.62 g/mol
• Exact Mass: 516.23
• IUPAC Name: (6aS,7R,10aR)-4-(2-fluorophenyl)-7,10a-dimethyl-8-oxo-7-propyl-2-quinolin-4-yl-6,6a-dihydro-5H-benzo[h]quinazoline-9-carbonitrile
• SMILES: CCC[C@@]1(C)C(=O)C(C#N)=C[C@@]2(C)c3nc(-c4ccnc5ccccc45)nc(-c4ccccc4F)c3CC[C@H]12
• InChI: InChI=1S/C33H29FN4O/c1-4-16-32(2)27-14-13-24-28(23-10-5-7-11-25(23)34)37-31(22-15-17-36-26-12-8-6-9-21(22)26)38-29(24)33(27,3)18-20(19-35)30(32)39/h5-12,15,17-18,27H,4,13-14,16H2,1-3H3/t27-,32-,33-/m1/s1
• InChIKey: NIDGPDMXHDWNPP-SZSRMMGRSA-N
• XLogP: 7.16
• TPSA: 79.53 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 4
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	516.62
LogP ≤ 5	7.16
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

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

The IUPAC name of (6aS,7R,10aR)-4-(2-fluorophenyl)-7,10a-dimethyl-8-oxo-7-propyl-2-quinolin-4-yl-6,6a-dihydro-5H-benzo[h]quinazoline-9-carbonitrile (CID 135131536) is (6aS,7R,10aR)-4-(2-fluorophenyl)-7,10a-dimethyl-8-oxo-7-propyl-2-quinolin-4-yl-6,6a-dihydro-5H-benzo[h]quinazoline-9-carbonitrile.

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

The canonical SMILES for (6aS,7R,10aR)-4-(2-fluorophenyl)-7,10a-dimethyl-8-oxo-7-propyl-2-quinolin-4-yl-6,6a-dihydro-5H-benzo[h]quinazoline-9-carbonitrile is CCC[C@@]1(C)C(=O)C(C#N)=C[C@@]2(C)c3nc(-c4ccnc5ccccc45)nc(-c4ccccc4F)c3CC[C@H]12.

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

The InChIKey is NIDGPDMXHDWNPP-SZSRMMGRSA-N. The full InChI is InChI=1S/C33H29FN4O/c1-4-16-32(2)27-14-13-24-28(23-10-5-7-11-25(23)34)37-31(22-15-17-36-26-12-8-6-9-21(22)26)38-29(24)33(27,3)18-20(19-35)30(32)39/h5-12,15,17-18,27H,4,13-14,16H2,1-3H3/t27-,32-,33-/m1/s1.

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

(6aS,7R,10aR)-4-(2-fluorophenyl)-7,10a-dimethyl-8-oxo-7-propyl-2-quinolin-4-yl-6,6a-dihydro-5H-benzo[h]quinazoline-9-carbonitrile has a molecular weight of 516.62 g/mol, XLogP of 7.16, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (6aS,7R,10aR)-4-(2-fluorophenyl)-7,10a-dimethyl-8-oxo-7-propyl-2-quinolin-4-yl-6,6a-dihydro-5H-benzo[h]quinazoline-9-carbonitrile is sourced from PubChem (CID 135131536), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).