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

C33H33FN4O — CID 135131366

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

(6aR,7R,10aS)-2-(2-cyclopropyl-4-pyridinyl)-4-(2-fluorophenyl)-8-oxo-7,10a-dipropyl-5,6,6a,7-tetrahydrobenzo[h]quinazoline-9-carbonitrile (PubChem CID 135131366) has the molecular formula C33H33FN4O and a molecular weight of 520.65 g/mol. Its IUPAC name is (6aR,7R,10aS)-2-(2-cyclopropyl-4-pyridinyl)-4-(2-fluorophenyl)-8-oxo-7,10a-dipropyl-5,6,6a,7-tetrahydrobenzo[h]quinazoline-9-carbonitrile.

Molecular Properties

• Compound Name: (6aR,7R,10aS)-2-(2-cyclopropyl-4-pyridinyl)-4-(2-fluorophenyl)-8-oxo-7,10a-dipropyl-5,6,6a,7-tetrahydrobenzo[h]quinazoline-9-carbonitrile
• PubChem CID: 135131366
• Molecular Formula: C33H33FN4O
• Molecular Weight: 520.65 g/mol
• Exact Mass: 520.26
• IUPAC Name: (6aR,7R,10aS)-2-(2-cyclopropyl-4-pyridinyl)-4-(2-fluorophenyl)-8-oxo-7,10a-dipropyl-5,6,6a,7-tetrahydrobenzo[h]quinazoline-9-carbonitrile
• SMILES: CCC[C@H]1C(=O)C(C#N)=C[C@@]2(CCC)c3nc(-c4ccnc(C5CC5)c4)nc(-c4ccccc4F)c3CC[C@H]12
• InChI: InChI=1S/C33H33FN4O/c1-3-7-23-26-13-12-25-29(24-8-5-6-9-27(24)34)37-32(21-14-16-36-28(17-21)20-10-11-20)38-31(25)33(26,15-4-2)18-22(19-35)30(23)39/h5-6,8-9,14,16-18,20,23,26H,3-4,7,10-13,15H2,1-2H3/t23-,26-,33-/m1/s1
• InChIKey: KVTNJSQSZXHTSW-YRJDIJRFSA-N
• XLogP: 7.27
• TPSA: 79.53 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 7
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	520.65
LogP ≤ 5	7.27
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

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

The IUPAC name of (6aR,7R,10aS)-2-(2-cyclopropyl-4-pyridinyl)-4-(2-fluorophenyl)-8-oxo-7,10a-dipropyl-5,6,6a,7-tetrahydrobenzo[h]quinazoline-9-carbonitrile (CID 135131366) is (6aR,7R,10aS)-2-(2-cyclopropyl-4-pyridinyl)-4-(2-fluorophenyl)-8-oxo-7,10a-dipropyl-5,6,6a,7-tetrahydrobenzo[h]quinazoline-9-carbonitrile.

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

The canonical SMILES for (6aR,7R,10aS)-2-(2-cyclopropyl-4-pyridinyl)-4-(2-fluorophenyl)-8-oxo-7,10a-dipropyl-5,6,6a,7-tetrahydrobenzo[h]quinazoline-9-carbonitrile is CCC[C@H]1C(=O)C(C#N)=C[C@@]2(CCC)c3nc(-c4ccnc(C5CC5)c4)nc(-c4ccccc4F)c3CC[C@H]12.

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

The InChIKey is KVTNJSQSZXHTSW-YRJDIJRFSA-N. The full InChI is InChI=1S/C33H33FN4O/c1-3-7-23-26-13-12-25-29(24-8-5-6-9-27(24)34)37-32(21-14-16-36-28(17-21)20-10-11-20)38-31(25)33(26,15-4-2)18-22(19-35)30(23)39/h5-6,8-9,14,16-18,20,23,26H,3-4,7,10-13,15H2,1-2H3/t23-,26-,33-/m1/s1.

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

(6aR,7R,10aS)-2-(2-cyclopropyl-4-pyridinyl)-4-(2-fluorophenyl)-8-oxo-7,10a-dipropyl-5,6,6a,7-tetrahydrobenzo[h]quinazoline-9-carbonitrile has a molecular weight of 520.65 g/mol, XLogP of 7.27, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (6aR,7R,10aS)-2-(2-cyclopropyl-4-pyridinyl)-4-(2-fluorophenyl)-8-oxo-7,10a-dipropyl-5,6,6a,7-tetrahydrobenzo[h]quinazoline-9-carbonitrile is sourced from PubChem (CID 135131366), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).