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

C30H30F2N4O — CID 135131812

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

(6aR,10aR)-2-[2-(fluoromethyl)-4-pyridinyl]-4-(2-fluorophenyl)-8-hydroxy-10a-(3-methylbutyl)-6,6a,7,10-tetrahydro-5H-benzo[h]quinazoline-9-carbonitrile (PubChem CID 135131812) has the molecular formula C30H30F2N4O and a molecular weight of 500.59 g/mol. Its IUPAC name is (6aR,10aR)-2-[2-(fluoromethyl)-4-pyridinyl]-4-(2-fluorophenyl)-8-hydroxy-10a-(3-methylbutyl)-6,6a,7,10-tetrahydro-5H-benzo[h]quinazoline-9-carbonitrile.

Molecular Properties

• Compound Name: (6aR,10aR)-2-[2-(fluoromethyl)-4-pyridinyl]-4-(2-fluorophenyl)-8-hydroxy-10a-(3-methylbutyl)-6,6a,7,10-tetrahydro-5H-benzo[h]quinazoline-9-carbonitrile
• PubChem CID: 135131812
• Molecular Formula: C30H30F2N4O
• Molecular Weight: 500.59 g/mol
• Exact Mass: 500.24
• IUPAC Name: (6aR,10aR)-2-[2-(fluoromethyl)-4-pyridinyl]-4-(2-fluorophenyl)-8-hydroxy-10a-(3-methylbutyl)-6,6a,7,10-tetrahydro-5H-benzo[h]quinazoline-9-carbonitrile
• SMILES: CC(C)CC[C@@]12CC(C#N)=C(O)C[C@H]1CCc1c(-c3ccccc3F)nc(-c3ccnc(CF)c3)nc12
• InChI: InChI=1S/C30H30F2N4O/c1-18(2)9-11-30-15-20(17-33)26(37)14-21(30)7-8-24-27(23-5-3-4-6-25(23)32)35-29(36-28(24)30)19-10-12-34-22(13-19)16-31/h3-6,10,12-13,18,21,37H,7-9,11,14-16H2,1-2H3/t21-,30-/m1/s1
• InChIKey: BTIHXMVJXCXHCD-IIMAJNMQSA-N
• XLogP: 7.18
• TPSA: 82.69 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 6
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	500.59
LogP ≤ 5	7.18
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

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

The IUPAC name of (6aR,10aR)-2-[2-(fluoromethyl)-4-pyridinyl]-4-(2-fluorophenyl)-8-hydroxy-10a-(3-methylbutyl)-6,6a,7,10-tetrahydro-5H-benzo[h]quinazoline-9-carbonitrile (CID 135131812) is (6aR,10aR)-2-[2-(fluoromethyl)-4-pyridinyl]-4-(2-fluorophenyl)-8-hydroxy-10a-(3-methylbutyl)-6,6a,7,10-tetrahydro-5H-benzo[h]quinazoline-9-carbonitrile.

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

The canonical SMILES for (6aR,10aR)-2-[2-(fluoromethyl)-4-pyridinyl]-4-(2-fluorophenyl)-8-hydroxy-10a-(3-methylbutyl)-6,6a,7,10-tetrahydro-5H-benzo[h]quinazoline-9-carbonitrile is CC(C)CC[C@@]12CC(C#N)=C(O)C[C@H]1CCc1c(-c3ccccc3F)nc(-c3ccnc(CF)c3)nc12.

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

The InChIKey is BTIHXMVJXCXHCD-IIMAJNMQSA-N. The full InChI is InChI=1S/C30H30F2N4O/c1-18(2)9-11-30-15-20(17-33)26(37)14-21(30)7-8-24-27(23-5-3-4-6-25(23)32)35-29(36-28(24)30)19-10-12-34-22(13-19)16-31/h3-6,10,12-13,18,21,37H,7-9,11,14-16H2,1-2H3/t21-,30-/m1/s1.

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

(6aR,10aR)-2-[2-(fluoromethyl)-4-pyridinyl]-4-(2-fluorophenyl)-8-hydroxy-10a-(3-methylbutyl)-6,6a,7,10-tetrahydro-5H-benzo[h]quinazoline-9-carbonitrile has a molecular weight of 500.59 g/mol, XLogP of 7.18, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (6aR,10aR)-2-[2-(fluoromethyl)-4-pyridinyl]-4-(2-fluorophenyl)-8-hydroxy-10a-(3-methylbutyl)-6,6a,7,10-tetrahydro-5H-benzo[h]quinazoline-9-carbonitrile is sourced from PubChem (CID 135131812), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).