(6aR,7R,10aS)-4-(2-fluorophenyl)-7,10a-dimethyl-8-oxo-2-(6-phenyl-3-pyridinyl)-5,6,6a,7-tetrahydrobenzo[h]quinazoline-9-carbonitrile

C32H25FN4O — CID 135131729

IUPAC(6aR,7R,10aS)-4-(2-fluorophenyl)-7,10a-dimethyl-8-oxo-2-(6-phenyl-3-pyridinyl)-5,6,6a,7-tetrahydrobenzo[h]quinazoline-9-carbonitrile
SMILESC[C@H]1C(=O)C(C#N)=C[C@@]2(C)c3nc(-c4ccc(-c5ccccc5)nc4)nc(-c4ccccc4F)c3CC[C@H]12
InChIInChI=1S/C32H25FN4O/c1-19-25-14-13-24-28(23-10-6-7-11-26(23)33)36-31(37-30(24)32(25,2)16-22(17-34)29(19)38)21-12-15-27(35-18-21)20-8-4-3-5-9-20/h3-12,15-16,18-19,25H,13-14H2,1-2H3/t19-,25-,32-/m1/s1
InChIKeyBDMIXVADARGDRJ-IVGURBJWSA-N
MW500.58 g/mol
LogP6.50
Rot. Bonds3

About (6aR,7R,10aS)-4-(2-fluorophenyl)-7,10a-dimethyl-8-oxo-2-(6-phenyl-3-pyridinyl)-5,6,6a,7-tetrahydrobenzo[h]quinazoline-9-carbonitrile

(6aR,7R,10aS)-4-(2-fluorophenyl)-7,10a-dimethyl-8-oxo-2-(6-phenyl-3-pyridinyl)-5,6,6a,7-tetrahydrobenzo[h]quinazoline-9-carbonitrile (PubChem CID 135131729) has the molecular formula C32H25FN4O and a molecular weight of 500.58 g/mol. Its IUPAC name is (6aR,7R,10aS)-4-(2-fluorophenyl)-7,10a-dimethyl-8-oxo-2-(6-phenyl-3-pyridinyl)-5,6,6a,7-tetrahydrobenzo[h]quinazoline-9-carbonitrile.

Molecular Properties

Compound Name(6aR,7R,10aS)-4-(2-fluorophenyl)-7,10a-dimethyl-8-oxo-2-(6-phenyl-3-pyridinyl)-5,6,6a,7-tetrahydrobenzo[h]quinazoline-9-carbonitrile
PubChem CID135131729
Molecular FormulaC32H25FN4O
Molecular Weight500.58 g/mol
Exact Mass500.20
IUPAC Name(6aR,7R,10aS)-4-(2-fluorophenyl)-7,10a-dimethyl-8-oxo-2-(6-phenyl-3-pyridinyl)-5,6,6a,7-tetrahydrobenzo[h]quinazoline-9-carbonitrile
SMILESC[C@H]1C(=O)C(C#N)=C[C@@]2(C)c3nc(-c4ccc(-c5ccccc5)nc4)nc(-c4ccccc4F)c3CC[C@H]12
InChIInChI=1S/C32H25FN4O/c1-19-25-14-13-24-28(23-10-6-7-11-26(23)33)36-31(37-30(24)32(25,2)16-22(17-34)29(19)38)21-12-15-27(35-18-21)20-8-4-3-5-9-20/h3-12,15-16,18-19,25H,13-14H2,1-2H3/t19-,25-,32-/m1/s1
InChIKeyBDMIXVADARGDRJ-IVGURBJWSA-N
XLogP6.50
TPSA79.53 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500500.58
LogP ≤ 56.50
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze (6aR,7R,10aS)-4-(2-fluorophenyl)-7,10a-dimethyl-8-oxo-2-(6-phenyl-3-pyridinyl)-5,6,6a,7-tetrahydrobenzo[h]quinazoline-9-carbonitrile with MolForge

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Frequently Asked Questions

What is the IUPAC name of (6aR,7R,10aS)-4-(2-fluorophenyl)-7,10a-dimethyl-8-oxo-2-(6-phenyl-3-pyridinyl)-5,6,6a,7-tetrahydrobenzo[h]quinazoline-9-carbonitrile?
The IUPAC name of (6aR,7R,10aS)-4-(2-fluorophenyl)-7,10a-dimethyl-8-oxo-2-(6-phenyl-3-pyridinyl)-5,6,6a,7-tetrahydrobenzo[h]quinazoline-9-carbonitrile (CID 135131729) is (6aR,7R,10aS)-4-(2-fluorophenyl)-7,10a-dimethyl-8-oxo-2-(6-phenyl-3-pyridinyl)-5,6,6a,7-tetrahydrobenzo[h]quinazoline-9-carbonitrile.
What is the SMILES notation for (6aR,7R,10aS)-4-(2-fluorophenyl)-7,10a-dimethyl-8-oxo-2-(6-phenyl-3-pyridinyl)-5,6,6a,7-tetrahydrobenzo[h]quinazoline-9-carbonitrile?
The canonical SMILES for (6aR,7R,10aS)-4-(2-fluorophenyl)-7,10a-dimethyl-8-oxo-2-(6-phenyl-3-pyridinyl)-5,6,6a,7-tetrahydrobenzo[h]quinazoline-9-carbonitrile is C[C@H]1C(=O)C(C#N)=C[C@@]2(C)c3nc(-c4ccc(-c5ccccc5)nc4)nc(-c4ccccc4F)c3CC[C@H]12.
What is the InChIKey of (6aR,7R,10aS)-4-(2-fluorophenyl)-7,10a-dimethyl-8-oxo-2-(6-phenyl-3-pyridinyl)-5,6,6a,7-tetrahydrobenzo[h]quinazoline-9-carbonitrile?
The InChIKey is BDMIXVADARGDRJ-IVGURBJWSA-N. The full InChI is InChI=1S/C32H25FN4O/c1-19-25-14-13-24-28(23-10-6-7-11-26(23)33)36-31(37-30(24)32(25,2)16-22(17-34)29(19)38)21-12-15-27(35-18-21)20-8-4-3-5-9-20/h3-12,15-16,18-19,25H,13-14H2,1-2H3/t19-,25-,32-/m1/s1.
What are the key properties of (6aR,7R,10aS)-4-(2-fluorophenyl)-7,10a-dimethyl-8-oxo-2-(6-phenyl-3-pyridinyl)-5,6,6a,7-tetrahydrobenzo[h]quinazoline-9-carbonitrile?
(6aR,7R,10aS)-4-(2-fluorophenyl)-7,10a-dimethyl-8-oxo-2-(6-phenyl-3-pyridinyl)-5,6,6a,7-tetrahydrobenzo[h]quinazoline-9-carbonitrile has a molecular weight of 500.58 g/mol, XLogP of 6.50, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (6aR,7R,10aS)-4-(2-fluorophenyl)-7,10a-dimethyl-8-oxo-2-(6-phenyl-3-pyridinyl)-5,6,6a,7-tetrahydrobenzo[h]quinazoline-9-carbonitrile is sourced from PubChem (CID 135131729), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).