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

C31H29FN4O — CID 135131618

IUPAC(6aR,7R,10aS)-2-(2-cyclopropyl-4-pyridinyl)-4-(2-fluorophenyl)-7-methyl-8-oxo-10a-propyl-5,6,6a,7-tetrahydrobenzo[h]quinazoline-9-carbonitrile
SMILESCCC[C@@]12C=C(C#N)C(=O)[C@H](C)[C@H]1CCc1c(-c3ccccc3F)nc(-c3ccnc(C4CC4)c3)nc12
InChIInChI=1S/C31H29FN4O/c1-3-13-31-16-21(17-33)28(37)18(2)24(31)11-10-23-27(22-6-4-5-7-25(22)32)35-30(36-29(23)31)20-12-14-34-26(15-20)19-8-9-19/h4-7,12,14-16,18-19,24H,3,8-11,13H2,1-2H3/t18-,24-,31-/m1/s1
InChIKeyFWKSAZKIHQOSIJ-IEEYFSLBSA-N
MW492.60 g/mol
LogP6.49
Rot. Bonds5

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

(6aR,7R,10aS)-2-(2-cyclopropyl-4-pyridinyl)-4-(2-fluorophenyl)-7-methyl-8-oxo-10a-propyl-5,6,6a,7-tetrahydrobenzo[h]quinazoline-9-carbonitrile (PubChem CID 135131618) has the molecular formula C31H29FN4O and a molecular weight of 492.60 g/mol. Its IUPAC name is (6aR,7R,10aS)-2-(2-cyclopropyl-4-pyridinyl)-4-(2-fluorophenyl)-7-methyl-8-oxo-10a-propyl-5,6,6a,7-tetrahydrobenzo[h]quinazoline-9-carbonitrile.

Molecular Properties

Compound Name(6aR,7R,10aS)-2-(2-cyclopropyl-4-pyridinyl)-4-(2-fluorophenyl)-7-methyl-8-oxo-10a-propyl-5,6,6a,7-tetrahydrobenzo[h]quinazoline-9-carbonitrile
PubChem CID135131618
Molecular FormulaC31H29FN4O
Molecular Weight492.60 g/mol
Exact Mass492.23
IUPAC Name(6aR,7R,10aS)-2-(2-cyclopropyl-4-pyridinyl)-4-(2-fluorophenyl)-7-methyl-8-oxo-10a-propyl-5,6,6a,7-tetrahydrobenzo[h]quinazoline-9-carbonitrile
SMILESCCC[C@@]12C=C(C#N)C(=O)[C@H](C)[C@H]1CCc1c(-c3ccccc3F)nc(-c3ccnc(C4CC4)c3)nc12
InChIInChI=1S/C31H29FN4O/c1-3-13-31-16-21(17-33)28(37)18(2)24(31)11-10-23-27(22-6-4-5-7-25(22)32)35-30(36-29(23)31)20-12-14-34-26(15-20)19-8-9-19/h4-7,12,14-16,18-19,24H,3,8-11,13H2,1-2H3/t18-,24-,31-/m1/s1
InChIKeyFWKSAZKIHQOSIJ-IEEYFSLBSA-N
XLogP6.49
TPSA79.53 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500492.60
LogP ≤ 56.49
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze (6aR,7R,10aS)-2-(2-cyclopropyl-4-pyridinyl)-4-(2-fluorophenyl)-7-methyl-8-oxo-10a-propyl-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)-2-(2-cyclopropyl-4-pyridinyl)-4-(2-fluorophenyl)-7-methyl-8-oxo-10a-propyl-5,6,6a,7-tetrahydrobenzo[h]quinazoline-9-carbonitrile?
The IUPAC name of (6aR,7R,10aS)-2-(2-cyclopropyl-4-pyridinyl)-4-(2-fluorophenyl)-7-methyl-8-oxo-10a-propyl-5,6,6a,7-tetrahydrobenzo[h]quinazoline-9-carbonitrile (CID 135131618) is (6aR,7R,10aS)-2-(2-cyclopropyl-4-pyridinyl)-4-(2-fluorophenyl)-7-methyl-8-oxo-10a-propyl-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)-7-methyl-8-oxo-10a-propyl-5,6,6a,7-tetrahydrobenzo[h]quinazoline-9-carbonitrile?
The canonical SMILES for (6aR,7R,10aS)-2-(2-cyclopropyl-4-pyridinyl)-4-(2-fluorophenyl)-7-methyl-8-oxo-10a-propyl-5,6,6a,7-tetrahydrobenzo[h]quinazoline-9-carbonitrile is CCC[C@@]12C=C(C#N)C(=O)[C@H](C)[C@H]1CCc1c(-c3ccccc3F)nc(-c3ccnc(C4CC4)c3)nc12.
What is the InChIKey of (6aR,7R,10aS)-2-(2-cyclopropyl-4-pyridinyl)-4-(2-fluorophenyl)-7-methyl-8-oxo-10a-propyl-5,6,6a,7-tetrahydrobenzo[h]quinazoline-9-carbonitrile?
The InChIKey is FWKSAZKIHQOSIJ-IEEYFSLBSA-N. The full InChI is InChI=1S/C31H29FN4O/c1-3-13-31-16-21(17-33)28(37)18(2)24(31)11-10-23-27(22-6-4-5-7-25(22)32)35-30(36-29(23)31)20-12-14-34-26(15-20)19-8-9-19/h4-7,12,14-16,18-19,24H,3,8-11,13H2,1-2H3/t18-,24-,31-/m1/s1.
What are the key properties of (6aR,7R,10aS)-2-(2-cyclopropyl-4-pyridinyl)-4-(2-fluorophenyl)-7-methyl-8-oxo-10a-propyl-5,6,6a,7-tetrahydrobenzo[h]quinazoline-9-carbonitrile?
(6aR,7R,10aS)-2-(2-cyclopropyl-4-pyridinyl)-4-(2-fluorophenyl)-7-methyl-8-oxo-10a-propyl-5,6,6a,7-tetrahydrobenzo[h]quinazoline-9-carbonitrile has a molecular weight of 492.60 g/mol, XLogP of 6.49, 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)-7-methyl-8-oxo-10a-propyl-5,6,6a,7-tetrahydrobenzo[h]quinazoline-9-carbonitrile is sourced from PubChem (CID 135131618), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).