Skip to content

(6aS,10aR)-4-(2-fluorophenyl)-7,7,10a-trimethyl-8-oxo-2-quinolin-4-yl-6,6a-dihydro-5H-benzo[h]quinazoline-9-carbonitrile

C31H25FN4O — CID 135131274

Data last refreshed: (MolForge compound catalog, from PubChem)

IUPAC(6aS,10aR)-4-(2-fluorophenyl)-7,7,10a-trimethyl-8-oxo-2-quinolin-4-yl-6,6a-dihydro-5H-benzo[h]quinazoline-9-carbonitrile
SMILESCC1(C)C(=O)C(C#N)=C[C@@]2(C)c3nc(-c4ccnc5ccccc45)nc(-c4ccccc4F)c3CC[C@H]12
InChIInChI=1S/C31H25FN4O/c1-30(2)25-13-12-22-26(21-9-4-6-10-23(21)32)35-29(20-14-15-34-24-11-7-5-8-19(20)24)36-27(22)31(25,3)16-18(17-33)28(30)37/h4-11,14-16,25H,12-13H2,1-3H3/t25-,31-/m1/s1
InChIKeyIHVUHELYHSGMGL-OOWIMERYSA-N
MW488.57 g/mol
LogP6.38
Rot. Bonds2

About (6aS,10aR)-4-(2-fluorophenyl)-7,7,10a-trimethyl-8-oxo-2-quinolin-4-yl-6,6a-dihydro-5H-benzo[h]quinazoline-9-carbonitrile

(6aS,10aR)-4-(2-fluorophenyl)-7,7,10a-trimethyl-8-oxo-2-quinolin-4-yl-6,6a-dihydro-5H-benzo[h]quinazoline-9-carbonitrile (PubChem CID 135131274) has the molecular formula C31H25FN4O and a molecular weight of 488.57 g/mol. Its IUPAC name is (6aS,10aR)-4-(2-fluorophenyl)-7,7,10a-trimethyl-8-oxo-2-quinolin-4-yl-6,6a-dihydro-5H-benzo[h]quinazoline-9-carbonitrile.

Molecular Properties

Compound Name(6aS,10aR)-4-(2-fluorophenyl)-7,7,10a-trimethyl-8-oxo-2-quinolin-4-yl-6,6a-dihydro-5H-benzo[h]quinazoline-9-carbonitrile
PubChem CID135131274
Molecular FormulaC31H25FN4O
Molecular Weight488.57 g/mol
Exact Mass488.20
IUPAC Name(6aS,10aR)-4-(2-fluorophenyl)-7,7,10a-trimethyl-8-oxo-2-quinolin-4-yl-6,6a-dihydro-5H-benzo[h]quinazoline-9-carbonitrile
SMILESCC1(C)C(=O)C(C#N)=C[C@@]2(C)c3nc(-c4ccnc5ccccc45)nc(-c4ccccc4F)c3CC[C@H]12
InChIInChI=1S/C31H25FN4O/c1-30(2)25-13-12-22-26(21-9-4-6-10-23(21)32)35-29(20-14-15-34-24-11-7-5-8-19(20)24)36-27(22)31(25,3)16-18(17-33)28(30)37/h4-11,14-16,25H,12-13H2,1-3H3/t25-,31-/m1/s1
InChIKeyIHVUHELYHSGMGL-OOWIMERYSA-N
XLogP6.38
TPSA79.53 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500488.57
LogP ≤ 56.38
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze (6aS,10aR)-4-(2-fluorophenyl)-7,7,10a-trimethyl-8-oxo-2-quinolin-4-yl-6,6a-dihydro-5H-benzo[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 (6aS,10aR)-4-(2-fluorophenyl)-7,7,10a-trimethyl-8-oxo-2-quinolin-4-yl-6,6a-dihydro-5H-benzo[h]quinazoline-9-carbonitrile?
The IUPAC name of (6aS,10aR)-4-(2-fluorophenyl)-7,7,10a-trimethyl-8-oxo-2-quinolin-4-yl-6,6a-dihydro-5H-benzo[h]quinazoline-9-carbonitrile (CID 135131274) is (6aS,10aR)-4-(2-fluorophenyl)-7,7,10a-trimethyl-8-oxo-2-quinolin-4-yl-6,6a-dihydro-5H-benzo[h]quinazoline-9-carbonitrile.
What is the SMILES notation for (6aS,10aR)-4-(2-fluorophenyl)-7,7,10a-trimethyl-8-oxo-2-quinolin-4-yl-6,6a-dihydro-5H-benzo[h]quinazoline-9-carbonitrile?
The canonical SMILES for (6aS,10aR)-4-(2-fluorophenyl)-7,7,10a-trimethyl-8-oxo-2-quinolin-4-yl-6,6a-dihydro-5H-benzo[h]quinazoline-9-carbonitrile is CC1(C)C(=O)C(C#N)=C[C@@]2(C)c3nc(-c4ccnc5ccccc45)nc(-c4ccccc4F)c3CC[C@H]12.
What is the InChIKey of (6aS,10aR)-4-(2-fluorophenyl)-7,7,10a-trimethyl-8-oxo-2-quinolin-4-yl-6,6a-dihydro-5H-benzo[h]quinazoline-9-carbonitrile?
The InChIKey is IHVUHELYHSGMGL-OOWIMERYSA-N. The full InChI is InChI=1S/C31H25FN4O/c1-30(2)25-13-12-22-26(21-9-4-6-10-23(21)32)35-29(20-14-15-34-24-11-7-5-8-19(20)24)36-27(22)31(25,3)16-18(17-33)28(30)37/h4-11,14-16,25H,12-13H2,1-3H3/t25-,31-/m1/s1.
What are the key properties of (6aS,10aR)-4-(2-fluorophenyl)-7,7,10a-trimethyl-8-oxo-2-quinolin-4-yl-6,6a-dihydro-5H-benzo[h]quinazoline-9-carbonitrile?
(6aS,10aR)-4-(2-fluorophenyl)-7,7,10a-trimethyl-8-oxo-2-quinolin-4-yl-6,6a-dihydro-5H-benzo[h]quinazoline-9-carbonitrile has a molecular weight of 488.57 g/mol, XLogP of 6.38, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (6aS,10aR)-4-(2-fluorophenyl)-7,7,10a-trimethyl-8-oxo-2-quinolin-4-yl-6,6a-dihydro-5H-benzo[h]quinazoline-9-carbonitrile is sourced from PubChem (CID 135131274), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Browse: Molecules A–Z · all molecules A–Z · drugs A–Z · protein targets A–Z.

Sources

How this page is built: methodology · editorial policy & corrections.

For research and educational use only — not medical advice. This page is compiled automatically from public databases. It is not written or reviewed by a clinician. Do not start, stop or change any treatment based on it; consult a qualified healthcare professional. Spotted an error? See our corrections policy or email hello@molforge.ai.