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

C31H27FN4O — CID 135131792

IUPAC(6aR,7R,10aS)-2-(2-cyclopropyl-4-pyridinyl)-4-(2-fluorophenyl)-10a-methyl-8-oxo-7-prop-2-enyl-5,6,6a,7-tetrahydrobenzo[h]quinazoline-9-carbonitrile
SMILESC=CC[C@H]1C(=O)C(C#N)=C[C@@]2(C)c3nc(-c4ccnc(C5CC5)c4)nc(-c4ccccc4F)c3CC[C@H]12
InChIInChI=1S/C31H27FN4O/c1-3-6-21-24-12-11-23-27(22-7-4-5-8-25(22)32)35-30(19-13-14-34-26(15-19)18-9-10-18)36-29(23)31(24,2)16-20(17-33)28(21)37/h3-5,7-8,13-16,18,21,24H,1,6,9-12H2,2H3/t21-,24-,31-/m1/s1
InChIKeyRFGPRCBQFFHPNI-TXVKUACNSA-N
MW490.58 g/mol
LogP6.27
Rot. Bonds5

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

(6aR,7R,10aS)-2-(2-cyclopropyl-4-pyridinyl)-4-(2-fluorophenyl)-10a-methyl-8-oxo-7-prop-2-enyl-5,6,6a,7-tetrahydrobenzo[h]quinazoline-9-carbonitrile (PubChem CID 135131792) has the molecular formula C31H27FN4O and a molecular weight of 490.58 g/mol. Its IUPAC name is (6aR,7R,10aS)-2-(2-cyclopropyl-4-pyridinyl)-4-(2-fluorophenyl)-10a-methyl-8-oxo-7-prop-2-enyl-5,6,6a,7-tetrahydrobenzo[h]quinazoline-9-carbonitrile.

Molecular Properties

Compound Name(6aR,7R,10aS)-2-(2-cyclopropyl-4-pyridinyl)-4-(2-fluorophenyl)-10a-methyl-8-oxo-7-prop-2-enyl-5,6,6a,7-tetrahydrobenzo[h]quinazoline-9-carbonitrile
PubChem CID135131792
Molecular FormulaC31H27FN4O
Molecular Weight490.58 g/mol
Exact Mass490.22
IUPAC Name(6aR,7R,10aS)-2-(2-cyclopropyl-4-pyridinyl)-4-(2-fluorophenyl)-10a-methyl-8-oxo-7-prop-2-enyl-5,6,6a,7-tetrahydrobenzo[h]quinazoline-9-carbonitrile
SMILESC=CC[C@H]1C(=O)C(C#N)=C[C@@]2(C)c3nc(-c4ccnc(C5CC5)c4)nc(-c4ccccc4F)c3CC[C@H]12
InChIInChI=1S/C31H27FN4O/c1-3-6-21-24-12-11-23-27(22-7-4-5-8-25(22)32)35-30(19-13-14-34-26(15-19)18-9-10-18)36-29(23)31(24,2)16-20(17-33)28(21)37/h3-5,7-8,13-16,18,21,24H,1,6,9-12H2,2H3/t21-,24-,31-/m1/s1
InChIKeyRFGPRCBQFFHPNI-TXVKUACNSA-N
XLogP6.27
TPSA79.53 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500490.58
LogP ≤ 56.27
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (6aR,7R,10aS)-2-(2-cyclopropyl-4-pyridinyl)-4-(2-fluorophenyl)-10a-methyl-8-oxo-7-prop-2-enyl-5,6,6a,7-tetrahydrobenzo[h]quinazoline-9-carbonitrile?
The IUPAC name of (6aR,7R,10aS)-2-(2-cyclopropyl-4-pyridinyl)-4-(2-fluorophenyl)-10a-methyl-8-oxo-7-prop-2-enyl-5,6,6a,7-tetrahydrobenzo[h]quinazoline-9-carbonitrile (CID 135131792) is (6aR,7R,10aS)-2-(2-cyclopropyl-4-pyridinyl)-4-(2-fluorophenyl)-10a-methyl-8-oxo-7-prop-2-enyl-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)-10a-methyl-8-oxo-7-prop-2-enyl-5,6,6a,7-tetrahydrobenzo[h]quinazoline-9-carbonitrile?
The canonical SMILES for (6aR,7R,10aS)-2-(2-cyclopropyl-4-pyridinyl)-4-(2-fluorophenyl)-10a-methyl-8-oxo-7-prop-2-enyl-5,6,6a,7-tetrahydrobenzo[h]quinazoline-9-carbonitrile is C=CC[C@H]1C(=O)C(C#N)=C[C@@]2(C)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)-10a-methyl-8-oxo-7-prop-2-enyl-5,6,6a,7-tetrahydrobenzo[h]quinazoline-9-carbonitrile?
The InChIKey is RFGPRCBQFFHPNI-TXVKUACNSA-N. The full InChI is InChI=1S/C31H27FN4O/c1-3-6-21-24-12-11-23-27(22-7-4-5-8-25(22)32)35-30(19-13-14-34-26(15-19)18-9-10-18)36-29(23)31(24,2)16-20(17-33)28(21)37/h3-5,7-8,13-16,18,21,24H,1,6,9-12H2,2H3/t21-,24-,31-/m1/s1.
What are the key properties of (6aR,7R,10aS)-2-(2-cyclopropyl-4-pyridinyl)-4-(2-fluorophenyl)-10a-methyl-8-oxo-7-prop-2-enyl-5,6,6a,7-tetrahydrobenzo[h]quinazoline-9-carbonitrile?
(6aR,7R,10aS)-2-(2-cyclopropyl-4-pyridinyl)-4-(2-fluorophenyl)-10a-methyl-8-oxo-7-prop-2-enyl-5,6,6a,7-tetrahydrobenzo[h]quinazoline-9-carbonitrile has a molecular weight of 490.58 g/mol, XLogP of 6.27, 5 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)-10a-methyl-8-oxo-7-prop-2-enyl-5,6,6a,7-tetrahydrobenzo[h]quinazoline-9-carbonitrile is sourced from PubChem (CID 135131792), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).