(4S)-2-amino-4-[3-chloro-4-[(3-fluorophenyl)methoxy]-5-methoxyphenyl]-1-methyl-5-oxo-4,6,7,8-tetrahydroquinoline-3-carbonitrile

C25H23ClFN3O3 — CID 126144255

IUPAC(4S)-2-amino-4-[3-chloro-4-[(3-fluorophenyl)methoxy]-5-methoxyphenyl]-1-methyl-5-oxo-4,6,7,8-tetrahydroquinoline-3-carbonitrile
SMILESCOc1cc([C@H]2C(C#N)=C(N)N(C)C3=C2C(=O)CCC3)cc(Cl)c1OCc1cccc(F)c1
InChIInChI=1S/C25H23ClFN3O3/c1-30-19-7-4-8-20(31)23(19)22(17(12-28)25(30)29)15-10-18(26)24(21(11-15)32-2)33-13-14-5-3-6-16(27)9-14/h3,5-6,9-11,22H,4,7-8,13,29H2,1-2H3/t22-/m0/s1
InChIKeyZZSBWWKBUNMPQQ-QFIPXVFZSA-N
MW467.93 g/mol
LogP4.80
Rot. Bonds5

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

(4S)-2-amino-4-[3-chloro-4-[(3-fluorophenyl)methoxy]-5-methoxyphenyl]-1-methyl-5-oxo-4,6,7,8-tetrahydroquinoline-3-carbonitrile (PubChem CID 126144255) has the molecular formula C25H23ClFN3O3 and a molecular weight of 467.93 g/mol. Its IUPAC name is (4S)-2-amino-4-[3-chloro-4-[(3-fluorophenyl)methoxy]-5-methoxyphenyl]-1-methyl-5-oxo-4,6,7,8-tetrahydroquinoline-3-carbonitrile.

Molecular Properties

Compound Name(4S)-2-amino-4-[3-chloro-4-[(3-fluorophenyl)methoxy]-5-methoxyphenyl]-1-methyl-5-oxo-4,6,7,8-tetrahydroquinoline-3-carbonitrile
PubChem CID126144255
Molecular FormulaC25H23ClFN3O3
Molecular Weight467.93 g/mol
Exact Mass467.14
IUPAC Name(4S)-2-amino-4-[3-chloro-4-[(3-fluorophenyl)methoxy]-5-methoxyphenyl]-1-methyl-5-oxo-4,6,7,8-tetrahydroquinoline-3-carbonitrile
SMILESCOc1cc([C@H]2C(C#N)=C(N)N(C)C3=C2C(=O)CCC3)cc(Cl)c1OCc1cccc(F)c1
InChIInChI=1S/C25H23ClFN3O3/c1-30-19-7-4-8-20(31)23(19)22(17(12-28)25(30)29)15-10-18(26)24(21(11-15)32-2)33-13-14-5-3-6-16(27)9-14/h3,5-6,9-11,22H,4,7-8,13,29H2,1-2H3/t22-/m0/s1
InChIKeyZZSBWWKBUNMPQQ-QFIPXVFZSA-N
XLogP4.80
TPSA88.58 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500467.93
LogP ≤ 54.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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

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Launch Full Analysis

Related Compounds

(4R)-2-amino-4-[3-chloro-4-[(2-fluorophenyl)methoxy]-5-methoxyphenyl]-1-methyl-5-oxo-4,6,7,8-tetrahydroquinoline-3-carbonitrile
CID 126149919
(4S)-2-amino-4-(3-chloro-5-methoxy-4-prop-2-enoxyphenyl)-1-methyl-5-oxo-4,6,7,8-tetrahydroquinoline-3-carbonitrile
CID 126151931
(4S)-2-amino-4-[3,5-dichloro-4-[(4-chlorophenyl)methoxy]phenyl]-1-methyl-5-oxo-4,6,7,8-tetrahydroquinoline-3-carbonitrile
CID 126129007
(4S)-2-amino-4-[4-[(3-chlorophenyl)methoxy]-3-ethoxy-5-iodophenyl]-1-methyl-5-oxo-4,6,7,8-tetrahydroquinoline-3-carbonitrile
CID 126137388
(4R)-2-amino-4-[3-chloro-4-[(3,4-dichlorophenyl)methoxy]phenyl]-1-methyl-5-oxo-4,6,7,8-tetrahydroquinoline-3-carbonitrile
CID 126144141
(4S)-2-amino-4-[3,5-dibromo-4-[(4-chlorophenyl)methoxy]phenyl]-1-methyl-5-oxo-4,6,7,8-tetrahydroquinoline-3-carbonitrile
CID 126140578
(4R)-2-amino-4-[3-chloro-4-[(4-chlorophenyl)methoxy]phenyl]-1-methyl-5-oxo-4,6,7,8-tetrahydroquinoline-3-carbonitrile
CID 126135636
(4S)-2-amino-4-[3-chloro-4-[(4-chlorophenyl)methoxy]phenyl]-1-methyl-5-oxo-4,6,7,8-tetrahydroquinoline-3-carbonitrile
CID 126135644
(4R)-2-amino-4-[3-methoxy-4-[(4-methylphenyl)methoxy]phenyl]-1-methyl-5-oxo-4,6,7,8-tetrahydroquinoline-3-carbonitrile
CID 126148227
(4R)-2-amino-4-(4-ethoxy-3-methoxyphenyl)-1-methyl-5-oxo-4,6,7,8-tetrahydroquinoline-3-carbonitrile
CID 126130258
(4S)-2-amino-4-[3-chloro-4-[(2-chlorophenyl)methoxy]phenyl]-1-methyl-5-oxo-4,6,7,8-tetrahydroquinoline-3-carbonitrile
CID 126133718
(4S)-2-amino-4-[4-[(2-cyanophenyl)methoxy]-3-methoxyphenyl]-1-methyl-5-oxo-4,6,7,8-tetrahydroquinoline-3-carbonitrile
CID 126143180

Frequently Asked Questions

What is the IUPAC name of (4S)-2-amino-4-[3-chloro-4-[(3-fluorophenyl)methoxy]-5-methoxyphenyl]-1-methyl-5-oxo-4,6,7,8-tetrahydroquinoline-3-carbonitrile?
The IUPAC name of (4S)-2-amino-4-[3-chloro-4-[(3-fluorophenyl)methoxy]-5-methoxyphenyl]-1-methyl-5-oxo-4,6,7,8-tetrahydroquinoline-3-carbonitrile (CID 126144255) is (4S)-2-amino-4-[3-chloro-4-[(3-fluorophenyl)methoxy]-5-methoxyphenyl]-1-methyl-5-oxo-4,6,7,8-tetrahydroquinoline-3-carbonitrile.
What is the SMILES notation for (4S)-2-amino-4-[3-chloro-4-[(3-fluorophenyl)methoxy]-5-methoxyphenyl]-1-methyl-5-oxo-4,6,7,8-tetrahydroquinoline-3-carbonitrile?
The canonical SMILES for (4S)-2-amino-4-[3-chloro-4-[(3-fluorophenyl)methoxy]-5-methoxyphenyl]-1-methyl-5-oxo-4,6,7,8-tetrahydroquinoline-3-carbonitrile is COc1cc([C@H]2C(C#N)=C(N)N(C)C3=C2C(=O)CCC3)cc(Cl)c1OCc1cccc(F)c1.
What is the InChIKey of (4S)-2-amino-4-[3-chloro-4-[(3-fluorophenyl)methoxy]-5-methoxyphenyl]-1-methyl-5-oxo-4,6,7,8-tetrahydroquinoline-3-carbonitrile?
The InChIKey is ZZSBWWKBUNMPQQ-QFIPXVFZSA-N. The full InChI is InChI=1S/C25H23ClFN3O3/c1-30-19-7-4-8-20(31)23(19)22(17(12-28)25(30)29)15-10-18(26)24(21(11-15)32-2)33-13-14-5-3-6-16(27)9-14/h3,5-6,9-11,22H,4,7-8,13,29H2,1-2H3/t22-/m0/s1.
What are the key properties of (4S)-2-amino-4-[3-chloro-4-[(3-fluorophenyl)methoxy]-5-methoxyphenyl]-1-methyl-5-oxo-4,6,7,8-tetrahydroquinoline-3-carbonitrile?
(4S)-2-amino-4-[3-chloro-4-[(3-fluorophenyl)methoxy]-5-methoxyphenyl]-1-methyl-5-oxo-4,6,7,8-tetrahydroquinoline-3-carbonitrile has a molecular weight of 467.93 g/mol, XLogP of 4.80, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (4S)-2-amino-4-[3-chloro-4-[(3-fluorophenyl)methoxy]-5-methoxyphenyl]-1-methyl-5-oxo-4,6,7,8-tetrahydroquinoline-3-carbonitrile is sourced from PubChem (CID 126144255), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).