(6aR,7R,10aS)-4-(2-fluorophenyl)-7,10a-dimethyl-2-[(1E)-1-(2-methyliminocyclopentylidene)ethyl]-8-oxo-5,6,6a,7-tetrahydrobenzo[h]quinazoline-9-carbonitrile

C29H29FN4O — CID 135131773

IUPAC(6aR,7R,10aS)-4-(2-fluorophenyl)-7,10a-dimethyl-2-[(1E)-1-(2-methyliminocyclopentylidene)ethyl]-8-oxo-5,6,6a,7-tetrahydrobenzo[h]quinazoline-9-carbonitrile
SMILESC/N=C1\CCC\C1=C(\C)c1nc(-c2ccccc2F)c2c(n1)[C@]1(C)C=C(C#N)C(=O)[C@H](C)[C@H]1CC2
InChIInChI=1S/C29H29FN4O/c1-16(19-9-7-11-24(19)32-4)28-33-25(20-8-5-6-10-23(20)30)21-12-13-22-17(2)26(35)18(15-31)14-29(22,3)27(21)34-28/h5-6,8,10,14,17,22H,7,9,11-13H2,1-4H3/b19-16+,32-24+/t17-,22-,29-/m1/s1
InChIKeyVKYVNAXMHOBOIL-VLFPDSKLSA-N
MW468.58 g/mol
LogP5.80
Rot. Bonds2

About (6aR,7R,10aS)-4-(2-fluorophenyl)-7,10a-dimethyl-2-[(1E)-1-(2-methyliminocyclopentylidene)ethyl]-8-oxo-5,6,6a,7-tetrahydrobenzo[h]quinazoline-9-carbonitrile

(6aR,7R,10aS)-4-(2-fluorophenyl)-7,10a-dimethyl-2-[(1E)-1-(2-methyliminocyclopentylidene)ethyl]-8-oxo-5,6,6a,7-tetrahydrobenzo[h]quinazoline-9-carbonitrile (PubChem CID 135131773) has the molecular formula C29H29FN4O and a molecular weight of 468.58 g/mol. Its IUPAC name is (6aR,7R,10aS)-4-(2-fluorophenyl)-7,10a-dimethyl-2-[(1E)-1-(2-methyliminocyclopentylidene)ethyl]-8-oxo-5,6,6a,7-tetrahydrobenzo[h]quinazoline-9-carbonitrile.

Molecular Properties

Compound Name(6aR,7R,10aS)-4-(2-fluorophenyl)-7,10a-dimethyl-2-[(1E)-1-(2-methyliminocyclopentylidene)ethyl]-8-oxo-5,6,6a,7-tetrahydrobenzo[h]quinazoline-9-carbonitrile
PubChem CID135131773
Molecular FormulaC29H29FN4O
Molecular Weight468.58 g/mol
Exact Mass468.23
IUPAC Name(6aR,7R,10aS)-4-(2-fluorophenyl)-7,10a-dimethyl-2-[(1E)-1-(2-methyliminocyclopentylidene)ethyl]-8-oxo-5,6,6a,7-tetrahydrobenzo[h]quinazoline-9-carbonitrile
SMILESC/N=C1\CCC\C1=C(\C)c1nc(-c2ccccc2F)c2c(n1)[C@]1(C)C=C(C#N)C(=O)[C@H](C)[C@H]1CC2
InChIInChI=1S/C29H29FN4O/c1-16(19-9-7-11-24(19)32-4)28-33-25(20-8-5-6-10-23(20)30)21-12-13-22-17(2)26(35)18(15-31)14-29(22,3)27(21)34-28/h5-6,8,10,14,17,22H,7,9,11-13H2,1-4H3/b19-16+,32-24+/t17-,22-,29-/m1/s1
InChIKeyVKYVNAXMHOBOIL-VLFPDSKLSA-N
XLogP5.80
TPSA79.00 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500468.58
LogP ≤ 55.80
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}

Analyze (6aR,7R,10aS)-4-(2-fluorophenyl)-7,10a-dimethyl-2-[(1E)-1-(2-methyliminocyclopentylidene)ethyl]-8-oxo-5,6,6a,7-tetrahydrobenzo[h]quinazoline-9-carbonitrile with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of (6aR,7R,10aS)-4-(2-fluorophenyl)-7,10a-dimethyl-2-[(1E)-1-(2-methyliminocyclopentylidene)ethyl]-8-oxo-5,6,6a,7-tetrahydrobenzo[h]quinazoline-9-carbonitrile?
The IUPAC name of (6aR,7R,10aS)-4-(2-fluorophenyl)-7,10a-dimethyl-2-[(1E)-1-(2-methyliminocyclopentylidene)ethyl]-8-oxo-5,6,6a,7-tetrahydrobenzo[h]quinazoline-9-carbonitrile (CID 135131773) is (6aR,7R,10aS)-4-(2-fluorophenyl)-7,10a-dimethyl-2-[(1E)-1-(2-methyliminocyclopentylidene)ethyl]-8-oxo-5,6,6a,7-tetrahydrobenzo[h]quinazoline-9-carbonitrile.
What is the SMILES notation for (6aR,7R,10aS)-4-(2-fluorophenyl)-7,10a-dimethyl-2-[(1E)-1-(2-methyliminocyclopentylidene)ethyl]-8-oxo-5,6,6a,7-tetrahydrobenzo[h]quinazoline-9-carbonitrile?
The canonical SMILES for (6aR,7R,10aS)-4-(2-fluorophenyl)-7,10a-dimethyl-2-[(1E)-1-(2-methyliminocyclopentylidene)ethyl]-8-oxo-5,6,6a,7-tetrahydrobenzo[h]quinazoline-9-carbonitrile is C/N=C1\CCC\C1=C(\C)c1nc(-c2ccccc2F)c2c(n1)[C@]1(C)C=C(C#N)C(=O)[C@H](C)[C@H]1CC2.
What is the InChIKey of (6aR,7R,10aS)-4-(2-fluorophenyl)-7,10a-dimethyl-2-[(1E)-1-(2-methyliminocyclopentylidene)ethyl]-8-oxo-5,6,6a,7-tetrahydrobenzo[h]quinazoline-9-carbonitrile?
The InChIKey is VKYVNAXMHOBOIL-VLFPDSKLSA-N. The full InChI is InChI=1S/C29H29FN4O/c1-16(19-9-7-11-24(19)32-4)28-33-25(20-8-5-6-10-23(20)30)21-12-13-22-17(2)26(35)18(15-31)14-29(22,3)27(21)34-28/h5-6,8,10,14,17,22H,7,9,11-13H2,1-4H3/b19-16+,32-24+/t17-,22-,29-/m1/s1.
What are the key properties of (6aR,7R,10aS)-4-(2-fluorophenyl)-7,10a-dimethyl-2-[(1E)-1-(2-methyliminocyclopentylidene)ethyl]-8-oxo-5,6,6a,7-tetrahydrobenzo[h]quinazoline-9-carbonitrile?
(6aR,7R,10aS)-4-(2-fluorophenyl)-7,10a-dimethyl-2-[(1E)-1-(2-methyliminocyclopentylidene)ethyl]-8-oxo-5,6,6a,7-tetrahydrobenzo[h]quinazoline-9-carbonitrile has a molecular weight of 468.58 g/mol, XLogP of 5.80, 2 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-2-[(1E)-1-(2-methyliminocyclopentylidene)ethyl]-8-oxo-5,6,6a,7-tetrahydrobenzo[h]quinazoline-9-carbonitrile is sourced from PubChem (CID 135131773), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).