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

C30H25FN4O — CID 142378094

IUPAC(6aS,7R,10aS)-2-(2,3-dihydroquinolin-4-yl)-4-(2-fluorophenyl)-7,10a-dimethyl-8-oxo-5,6,6a,7-tetrahydrobenzo[h]quinazoline-9-carbonitrile
SMILESC[C@H]1C(=O)C(C#N)=C[C@@]2(C)c3nc(C4=c5ccccc5=NCC4)nc(-c4ccccc4F)c3CC[C@@H]12
InChIInChI=1S/C30H25FN4O/c1-17-23-12-11-22-26(21-8-3-5-9-24(21)31)34-29(20-13-14-33-25-10-6-4-7-19(20)25)35-28(22)30(23,2)15-18(16-32)27(17)36/h3-10,15,17,23H,11-14H2,1-2H3/t17-,23+,30-/m1/s1
InChIKeyCZXPKVOGMNUJOA-FRZAZDIKSA-N
MW476.56 g/mol
LogP3.99
Rot. Bonds2

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

(6aS,7R,10aS)-2-(2,3-dihydroquinolin-4-yl)-4-(2-fluorophenyl)-7,10a-dimethyl-8-oxo-5,6,6a,7-tetrahydrobenzo[h]quinazoline-9-carbonitrile (PubChem CID 142378094) has the molecular formula C30H25FN4O and a molecular weight of 476.56 g/mol. Its IUPAC name is (6aS,7R,10aS)-2-(2,3-dihydroquinolin-4-yl)-4-(2-fluorophenyl)-7,10a-dimethyl-8-oxo-5,6,6a,7-tetrahydrobenzo[h]quinazoline-9-carbonitrile.

Molecular Properties

Compound Name(6aS,7R,10aS)-2-(2,3-dihydroquinolin-4-yl)-4-(2-fluorophenyl)-7,10a-dimethyl-8-oxo-5,6,6a,7-tetrahydrobenzo[h]quinazoline-9-carbonitrile
PubChem CID142378094
Molecular FormulaC30H25FN4O
Molecular Weight476.56 g/mol
Exact Mass476.20
IUPAC Name(6aS,7R,10aS)-2-(2,3-dihydroquinolin-4-yl)-4-(2-fluorophenyl)-7,10a-dimethyl-8-oxo-5,6,6a,7-tetrahydrobenzo[h]quinazoline-9-carbonitrile
SMILESC[C@H]1C(=O)C(C#N)=C[C@@]2(C)c3nc(C4=c5ccccc5=NCC4)nc(-c4ccccc4F)c3CC[C@@H]12
InChIInChI=1S/C30H25FN4O/c1-17-23-12-11-22-26(21-8-3-5-9-24(21)31)34-29(20-13-14-33-25-10-6-4-7-19(20)25)35-28(22)30(23,2)15-18(16-32)27(17)36/h3-10,15,17,23H,11-14H2,1-2H3/t17-,23+,30-/m1/s1
InChIKeyCZXPKVOGMNUJOA-FRZAZDIKSA-N
XLogP3.99
TPSA79.00 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500476.56
LogP ≤ 53.99
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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

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Related Compounds

IDH1 Inhibitor 2
CID 118290999
(6aR,7R,10aS)-4-(4-fluorophenyl)-7,10a-dimethyl-2-(2-methyl-4-pyridinyl)-8-oxo-5,6,6a,7-tetrahydrobenzo[h]quinazoline-9-carbonitrile
CID 135131200
(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
(6aR,7R,10aS)-4-benzyl-7,10a-dimethyl-8-oxo-2-pyridin-4-yl-5,6,6a,7-tetrahydrobenzo[h]quinazoline-9-carbonitrile
CID 135131555
(6aR,7R,10aS)-4-(2-fluorophenyl)-7,10a-dimethyl-8-oxo-2-quinolin-4-yl-5,6,6a,7-tetrahydrobenzo[h]quinazoline-9-carbonitrile
CID 135131593
(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
(6aR,7R,10aS)-2-(2-cyclopropyl-4-pyridinyl)-4-(2-fluorophenyl)-10a-methyl-8-oxo-7-prop-2-enyl-5,6,6a,7-tetrahydrobenzo[h]quinazoline-9-carbonitrile
CID 135131792
(6aR,7R,10aS)-4-(4-fluorophenyl)-7,10a-dimethyl-2-(2-methyl-4-pyridinyl)-8-oxo-5,6,6a,7-tetrahydrobenzo[h]quinazoline-9-carboxamide
CID 135131803
(6aR,7R,10aS)-2-(4-acetylpiperazin-1-yl)-4-(2-fluorophenyl)-7,10a-dimethyl-8-oxo-5,6,6a,7-tetrahydrobenzo[h]quinazoline-9-carbonitrile
CID 135131890
(6aR,7R,10aR)-7,10a-dimethyl-8-oxo-4-phenyl-2-pyridin-4-yl-5,6,6a,7,9,10-hexahydrobenzo[h]quinazoline-9-carbonitrile
CID 135131916
(6aR,7R,10aS)-7,10a-dimethyl-8-oxo-2,4-dipyridin-4-yl-5,6,6a,7-tetrahydrobenzo[h]quinazoline-9-carbonitrile
CID 135131939
(6aR,7R,10aS)-7,10a-dimethyl-8-oxo-4-pyridin-3-yl-2-pyridin-4-yl-5,6,6a,7-tetrahydrobenzo[h]quinazoline-9-carbonitrile
CID 135131962

Frequently Asked Questions

What is the IUPAC name of (6aS,7R,10aS)-2-(2,3-dihydroquinolin-4-yl)-4-(2-fluorophenyl)-7,10a-dimethyl-8-oxo-5,6,6a,7-tetrahydrobenzo[h]quinazoline-9-carbonitrile?
The IUPAC name of (6aS,7R,10aS)-2-(2,3-dihydroquinolin-4-yl)-4-(2-fluorophenyl)-7,10a-dimethyl-8-oxo-5,6,6a,7-tetrahydrobenzo[h]quinazoline-9-carbonitrile (CID 142378094) is (6aS,7R,10aS)-2-(2,3-dihydroquinolin-4-yl)-4-(2-fluorophenyl)-7,10a-dimethyl-8-oxo-5,6,6a,7-tetrahydrobenzo[h]quinazoline-9-carbonitrile.
What is the SMILES notation for (6aS,7R,10aS)-2-(2,3-dihydroquinolin-4-yl)-4-(2-fluorophenyl)-7,10a-dimethyl-8-oxo-5,6,6a,7-tetrahydrobenzo[h]quinazoline-9-carbonitrile?
The canonical SMILES for (6aS,7R,10aS)-2-(2,3-dihydroquinolin-4-yl)-4-(2-fluorophenyl)-7,10a-dimethyl-8-oxo-5,6,6a,7-tetrahydrobenzo[h]quinazoline-9-carbonitrile is C[C@H]1C(=O)C(C#N)=C[C@@]2(C)c3nc(C4=c5ccccc5=NCC4)nc(-c4ccccc4F)c3CC[C@@H]12.
What is the InChIKey of (6aS,7R,10aS)-2-(2,3-dihydroquinolin-4-yl)-4-(2-fluorophenyl)-7,10a-dimethyl-8-oxo-5,6,6a,7-tetrahydrobenzo[h]quinazoline-9-carbonitrile?
The InChIKey is CZXPKVOGMNUJOA-FRZAZDIKSA-N. The full InChI is InChI=1S/C30H25FN4O/c1-17-23-12-11-22-26(21-8-3-5-9-24(21)31)34-29(20-13-14-33-25-10-6-4-7-19(20)25)35-28(22)30(23,2)15-18(16-32)27(17)36/h3-10,15,17,23H,11-14H2,1-2H3/t17-,23+,30-/m1/s1.
What are the key properties of (6aS,7R,10aS)-2-(2,3-dihydroquinolin-4-yl)-4-(2-fluorophenyl)-7,10a-dimethyl-8-oxo-5,6,6a,7-tetrahydrobenzo[h]quinazoline-9-carbonitrile?
(6aS,7R,10aS)-2-(2,3-dihydroquinolin-4-yl)-4-(2-fluorophenyl)-7,10a-dimethyl-8-oxo-5,6,6a,7-tetrahydrobenzo[h]quinazoline-9-carbonitrile has a molecular weight of 476.56 g/mol, XLogP of 3.99, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (6aS,7R,10aS)-2-(2,3-dihydroquinolin-4-yl)-4-(2-fluorophenyl)-7,10a-dimethyl-8-oxo-5,6,6a,7-tetrahydrobenzo[h]quinazoline-9-carbonitrile is sourced from PubChem (CID 142378094), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).