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

C27H25FN4O — CID 135132157

IUPAC(6aR,7R,10aR)-4-(4-fluorophenyl)-7,10a-dimethyl-2-(2-methyl-4-pyridinyl)-8-oxo-5,6,6a,7,9,10-hexahydrobenzo[h]quinazoline-9-carbonitrile
SMILESCc1cc(-c2nc(-c3ccc(F)cc3)c3c(n2)[C@]2(C)CC(C#N)C(=O)[C@H](C)[C@H]2CC3)ccn1
InChIInChI=1S/C27H25FN4O/c1-15-12-18(10-11-30-15)26-31-23(17-4-6-20(28)7-5-17)21-8-9-22-16(2)24(33)19(14-29)13-27(22,3)25(21)32-26/h4-7,10-12,16,19,22H,8-9,13H2,1-3H3/t16-,19?,22-,27-/m1/s1
InChIKeyLNCCPNVKXMXVRD-BRLBNAAPSA-N
MW440.52 g/mol
LogP5.22
Rot. Bonds2

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

(6aR,7R,10aR)-4-(4-fluorophenyl)-7,10a-dimethyl-2-(2-methyl-4-pyridinyl)-8-oxo-5,6,6a,7,9,10-hexahydrobenzo[h]quinazoline-9-carbonitrile (PubChem CID 135132157) has the molecular formula C27H25FN4O and a molecular weight of 440.52 g/mol. Its IUPAC name is (6aR,7R,10aR)-4-(4-fluorophenyl)-7,10a-dimethyl-2-(2-methyl-4-pyridinyl)-8-oxo-5,6,6a,7,9,10-hexahydrobenzo[h]quinazoline-9-carbonitrile.

Molecular Properties

Compound Name(6aR,7R,10aR)-4-(4-fluorophenyl)-7,10a-dimethyl-2-(2-methyl-4-pyridinyl)-8-oxo-5,6,6a,7,9,10-hexahydrobenzo[h]quinazoline-9-carbonitrile
PubChem CID135132157
Molecular FormulaC27H25FN4O
Molecular Weight440.52 g/mol
Exact Mass440.20
IUPAC Name(6aR,7R,10aR)-4-(4-fluorophenyl)-7,10a-dimethyl-2-(2-methyl-4-pyridinyl)-8-oxo-5,6,6a,7,9,10-hexahydrobenzo[h]quinazoline-9-carbonitrile
SMILESCc1cc(-c2nc(-c3ccc(F)cc3)c3c(n2)[C@]2(C)CC(C#N)C(=O)[C@H](C)[C@H]2CC3)ccn1
InChIInChI=1S/C27H25FN4O/c1-15-12-18(10-11-30-15)26-31-23(17-4-6-20(28)7-5-17)21-8-9-22-16(2)24(33)19(14-29)13-27(22,3)25(21)32-26/h4-7,10-12,16,19,22H,8-9,13H2,1-3H3/t16-,19?,22-,27-/m1/s1
InChIKeyLNCCPNVKXMXVRD-BRLBNAAPSA-N
XLogP5.22
TPSA79.53 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500440.52
LogP ≤ 55.22
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'cyano_keto_A(2)', 'substructure': 'N/A'}

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

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Frequently Asked Questions

What is the IUPAC name of (6aR,7R,10aR)-4-(4-fluorophenyl)-7,10a-dimethyl-2-(2-methyl-4-pyridinyl)-8-oxo-5,6,6a,7,9,10-hexahydrobenzo[h]quinazoline-9-carbonitrile?
The IUPAC name of (6aR,7R,10aR)-4-(4-fluorophenyl)-7,10a-dimethyl-2-(2-methyl-4-pyridinyl)-8-oxo-5,6,6a,7,9,10-hexahydrobenzo[h]quinazoline-9-carbonitrile (CID 135132157) is (6aR,7R,10aR)-4-(4-fluorophenyl)-7,10a-dimethyl-2-(2-methyl-4-pyridinyl)-8-oxo-5,6,6a,7,9,10-hexahydrobenzo[h]quinazoline-9-carbonitrile.
What is the SMILES notation for (6aR,7R,10aR)-4-(4-fluorophenyl)-7,10a-dimethyl-2-(2-methyl-4-pyridinyl)-8-oxo-5,6,6a,7,9,10-hexahydrobenzo[h]quinazoline-9-carbonitrile?
The canonical SMILES for (6aR,7R,10aR)-4-(4-fluorophenyl)-7,10a-dimethyl-2-(2-methyl-4-pyridinyl)-8-oxo-5,6,6a,7,9,10-hexahydrobenzo[h]quinazoline-9-carbonitrile is Cc1cc(-c2nc(-c3ccc(F)cc3)c3c(n2)[C@]2(C)CC(C#N)C(=O)[C@H](C)[C@H]2CC3)ccn1.
What is the InChIKey of (6aR,7R,10aR)-4-(4-fluorophenyl)-7,10a-dimethyl-2-(2-methyl-4-pyridinyl)-8-oxo-5,6,6a,7,9,10-hexahydrobenzo[h]quinazoline-9-carbonitrile?
The InChIKey is LNCCPNVKXMXVRD-BRLBNAAPSA-N. The full InChI is InChI=1S/C27H25FN4O/c1-15-12-18(10-11-30-15)26-31-23(17-4-6-20(28)7-5-17)21-8-9-22-16(2)24(33)19(14-29)13-27(22,3)25(21)32-26/h4-7,10-12,16,19,22H,8-9,13H2,1-3H3/t16-,19?,22-,27-/m1/s1.
What are the key properties of (6aR,7R,10aR)-4-(4-fluorophenyl)-7,10a-dimethyl-2-(2-methyl-4-pyridinyl)-8-oxo-5,6,6a,7,9,10-hexahydrobenzo[h]quinazoline-9-carbonitrile?
(6aR,7R,10aR)-4-(4-fluorophenyl)-7,10a-dimethyl-2-(2-methyl-4-pyridinyl)-8-oxo-5,6,6a,7,9,10-hexahydrobenzo[h]quinazoline-9-carbonitrile has a molecular weight of 440.52 g/mol, XLogP of 5.22, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (6aR,7R,10aR)-4-(4-fluorophenyl)-7,10a-dimethyl-2-(2-methyl-4-pyridinyl)-8-oxo-5,6,6a,7,9,10-hexahydrobenzo[h]quinazoline-9-carbonitrile is sourced from PubChem (CID 135132157), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).