(4S)-2-amino-1-(4-fluorophenyl)-4-(3-methoxyphenyl)-5-oxo-4,6,7,8-tetrahydroquinoline-3-carbonitrile

C23H20FN3O2 — CID 1225645

IUPAC(4S)-2-amino-1-(4-fluorophenyl)-4-(3-methoxyphenyl)-5-oxo-4,6,7,8-tetrahydroquinoline-3-carbonitrile
SMILESCOc1cccc([C@H]2C(C#N)=C(N)N(c3ccc(F)cc3)C3=C2C(=O)CCC3)c1
InChIInChI=1S/C23H20FN3O2/c1-29-17-5-2-4-14(12-17)21-18(13-25)23(26)27(16-10-8-15(24)9-11-16)19-6-3-7-20(28)22(19)21/h2,4-5,8-12,21H,3,6-7,26H2,1H3/t21-/m0/s1
InChIKeyYPAVHVSMPLLKCN-NRFANRHFSA-N
MW389.43 g/mol
LogP4.14
Rot. Bonds3

About (4S)-2-amino-1-(4-fluorophenyl)-4-(3-methoxyphenyl)-5-oxo-4,6,7,8-tetrahydroquinoline-3-carbonitrile

(4S)-2-amino-1-(4-fluorophenyl)-4-(3-methoxyphenyl)-5-oxo-4,6,7,8-tetrahydroquinoline-3-carbonitrile (PubChem CID 1225645) has the molecular formula C23H20FN3O2 and a molecular weight of 389.43 g/mol. Its IUPAC name is (4S)-2-amino-1-(4-fluorophenyl)-4-(3-methoxyphenyl)-5-oxo-4,6,7,8-tetrahydroquinoline-3-carbonitrile.

Molecular Properties

Compound Name(4S)-2-amino-1-(4-fluorophenyl)-4-(3-methoxyphenyl)-5-oxo-4,6,7,8-tetrahydroquinoline-3-carbonitrile
PubChem CID1225645
Molecular FormulaC23H20FN3O2
Molecular Weight389.43 g/mol
Exact Mass389.15
IUPAC Name(4S)-2-amino-1-(4-fluorophenyl)-4-(3-methoxyphenyl)-5-oxo-4,6,7,8-tetrahydroquinoline-3-carbonitrile
SMILESCOc1cccc([C@H]2C(C#N)=C(N)N(c3ccc(F)cc3)C3=C2C(=O)CCC3)c1
InChIInChI=1S/C23H20FN3O2/c1-29-17-5-2-4-14(12-17)21-18(13-25)23(26)27(16-10-8-15(24)9-11-16)19-6-3-7-20(28)22(19)21/h2,4-5,8-12,21H,3,6-7,26H2,1H3/t21-/m0/s1
InChIKeyYPAVHVSMPLLKCN-NRFANRHFSA-N
XLogP4.14
TPSA79.35 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500389.43
LogP ≤ 54.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze (4S)-2-amino-1-(4-fluorophenyl)-4-(3-methoxyphenyl)-5-oxo-4,6,7,8-tetrahydroquinoline-3-carbonitrile with MolForge

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

Launch Full Analysis

Related Compounds

(4R)-2-amino-1-(3-chlorophenyl)-4-(3-methoxyphenyl)-5-oxo-4,6,7,8-tetrahydroquinoline-3-carbonitrile
CID 7027904
(4R)-2-amino-1-(4-fluorophenyl)-5-oxo-4-pyridin-3-yl-4,6,7,8-tetrahydroquinoline-3-carbonitrile
CID 1249117
2-amino-1-(4-bromophenyl)-4-(4-methoxyphenyl)-5-oxo-4,6,7,8-tetrahydroquinoline-3-carbonitrile
CID 2845059
2-amino-4-(4-chlorophenyl)-1-(4-methoxyphenyl)-5-oxo-4,6,7,8-tetrahydroquinoline-3-carbonitrile
CID 23903725
(4S)-2-amino-4-(1,3-benzodioxol-5-yl)-1-(4-methoxyphenyl)-5-oxo-4,6,7,8-tetrahydroquinoline-3-carbonitrile
CID 1035437
N-[2-amino-3-cyano-4-(3-methoxyphenyl)-5-oxo-4,6,7,8-tetrahydroquinolin-1-yl]acetamide
CID 23969977
2-amino-4-(4-ethoxyphenyl)-1-(4-methoxyphenyl)-5-oxo-4,6,7,8-tetrahydroquinoline-3-carbonitrile
CID 4006061
2-amino-4-(2,5-diethoxyphenyl)-1-(4-fluorophenyl)-5-oxo-4,6,7,8-tetrahydroquinoline-3-carbonitrile
CID 4075322
(4S)-2-amino-4-(4-methoxyphenyl)-1-(3-nitrophenyl)-5-oxo-4,6,7,8-tetrahydroquinoline-3-carbonitrile
CID 7021204
2-amino-4-(3-methoxyphenyl)-7,7-dimethyl-1-(4-nitrophenyl)-5-oxo-6,8-dihydro-4H-quinoline-3-carbonitrile
CID 3822340
2-amino-4-(4-methoxyphenyl)-1-(3-nitrophenyl)-5-oxo-4,6,7,8-tetrahydroquinoline-3-carbonitrile
CID 3692379
(4R)-2-amino-4-(3,4-dimethoxyphenyl)-1-(4-nitrophenyl)-5-oxo-4,6,7,8-tetrahydroquinoline-3-carbonitrile
CID 40732394

Frequently Asked Questions

What is the IUPAC name of (4S)-2-amino-1-(4-fluorophenyl)-4-(3-methoxyphenyl)-5-oxo-4,6,7,8-tetrahydroquinoline-3-carbonitrile?
The IUPAC name of (4S)-2-amino-1-(4-fluorophenyl)-4-(3-methoxyphenyl)-5-oxo-4,6,7,8-tetrahydroquinoline-3-carbonitrile (CID 1225645) is (4S)-2-amino-1-(4-fluorophenyl)-4-(3-methoxyphenyl)-5-oxo-4,6,7,8-tetrahydroquinoline-3-carbonitrile.
What is the SMILES notation for (4S)-2-amino-1-(4-fluorophenyl)-4-(3-methoxyphenyl)-5-oxo-4,6,7,8-tetrahydroquinoline-3-carbonitrile?
The canonical SMILES for (4S)-2-amino-1-(4-fluorophenyl)-4-(3-methoxyphenyl)-5-oxo-4,6,7,8-tetrahydroquinoline-3-carbonitrile is COc1cccc([C@H]2C(C#N)=C(N)N(c3ccc(F)cc3)C3=C2C(=O)CCC3)c1.
What is the InChIKey of (4S)-2-amino-1-(4-fluorophenyl)-4-(3-methoxyphenyl)-5-oxo-4,6,7,8-tetrahydroquinoline-3-carbonitrile?
The InChIKey is YPAVHVSMPLLKCN-NRFANRHFSA-N. The full InChI is InChI=1S/C23H20FN3O2/c1-29-17-5-2-4-14(12-17)21-18(13-25)23(26)27(16-10-8-15(24)9-11-16)19-6-3-7-20(28)22(19)21/h2,4-5,8-12,21H,3,6-7,26H2,1H3/t21-/m0/s1.
What are the key properties of (4S)-2-amino-1-(4-fluorophenyl)-4-(3-methoxyphenyl)-5-oxo-4,6,7,8-tetrahydroquinoline-3-carbonitrile?
(4S)-2-amino-1-(4-fluorophenyl)-4-(3-methoxyphenyl)-5-oxo-4,6,7,8-tetrahydroquinoline-3-carbonitrile has a molecular weight of 389.43 g/mol, XLogP of 4.14, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (4S)-2-amino-1-(4-fluorophenyl)-4-(3-methoxyphenyl)-5-oxo-4,6,7,8-tetrahydroquinoline-3-carbonitrile is sourced from PubChem (CID 1225645), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).