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

C22H17FN4O3 — CID 7123120

IUPAC(4S)-2-amino-4-(4-fluorophenyl)-1-(2-nitrophenyl)-5-oxo-4,6,7,8-tetrahydroquinoline-3-carbonitrile
SMILESN#CC1=C(N)N(c2ccccc2[N+](=O)[O-])C2=C(C(=O)CCC2)[C@H]1c1ccc(F)cc1
InChIInChI=1S/C22H17FN4O3/c23-14-10-8-13(9-11-14)20-15(12-24)22(25)26(18-6-3-7-19(28)21(18)20)16-4-1-2-5-17(16)27(29)30/h1-2,4-5,8-11,20H,3,6-7,25H2/t20-/m0/s1
InChIKeyBRXQUGXKFNJQHX-FQEVSTJZSA-N
MW404.40 g/mol
LogP4.04
Rot. Bonds3

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

(4S)-2-amino-4-(4-fluorophenyl)-1-(2-nitrophenyl)-5-oxo-4,6,7,8-tetrahydroquinoline-3-carbonitrile (PubChem CID 7123120) has the molecular formula C22H17FN4O3 and a molecular weight of 404.40 g/mol. Its IUPAC name is (4S)-2-amino-4-(4-fluorophenyl)-1-(2-nitrophenyl)-5-oxo-4,6,7,8-tetrahydroquinoline-3-carbonitrile.

Molecular Properties

Compound Name(4S)-2-amino-4-(4-fluorophenyl)-1-(2-nitrophenyl)-5-oxo-4,6,7,8-tetrahydroquinoline-3-carbonitrile
PubChem CID7123120
Molecular FormulaC22H17FN4O3
Molecular Weight404.40 g/mol
Exact Mass404.13
IUPAC Name(4S)-2-amino-4-(4-fluorophenyl)-1-(2-nitrophenyl)-5-oxo-4,6,7,8-tetrahydroquinoline-3-carbonitrile
SMILESN#CC1=C(N)N(c2ccccc2[N+](=O)[O-])C2=C(C(=O)CCC2)[C@H]1c1ccc(F)cc1
InChIInChI=1S/C22H17FN4O3/c23-14-10-8-13(9-11-14)20-15(12-24)22(25)26(18-6-3-7-19(28)21(18)20)16-4-1-2-5-17(16)27(29)30/h1-2,4-5,8-11,20H,3,6-7,25H2/t20-/m0/s1
InChIKeyBRXQUGXKFNJQHX-FQEVSTJZSA-N
XLogP4.04
TPSA113.26 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500404.40
LogP ≤ 54.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

(4S)-2-amino-1-(2-fluorophenyl)-4-(2-nitrophenyl)-5-oxo-4,6,7,8-tetrahydroquinoline-3-carbonitrile
CID 1008140
2-amino-4-(2,4-dimethylphenyl)-1-(2-nitrophenyl)-5-oxo-4,6,7,8-tetrahydroquinoline-3-carbonitrile
CID 4155891
(4S)-2-amino-4-(4-nitrophenyl)-5-oxo-1-phenyl-4,6,7,8-tetrahydroquinoline-3-carbonitrile
CID 1238202
(4R)-2-amino-1-(4-bromo-2-fluorophenyl)-4-(4-nitrophenyl)-5-oxo-4,6,7,8-tetrahydroquinoline-3-carbonitrile
CID 1254142
2-amino-1,4-bis(4-nitrophenyl)-5-oxo-4,6,7,8-tetrahydroquinoline-3-carbonitrile
CID 3940742
(4S)-2-amino-1-(2-fluorophenyl)-4-(5-nitrothiophen-2-yl)-5-oxo-4,6,7,8-tetrahydroquinoline-3-carbonitrile
CID 7327966
2-amino-1-(4-chloro-2-nitrophenyl)-4-(3-methylphenyl)-5-oxo-4,6,7,8-tetrahydroquinoline-3-carbonitrile
CID 3644733
2-amino-4-[3-[(2-chlorophenoxy)methyl]-2,5-dimethylphenyl]-1-(2-nitrophenyl)-5-oxo-4,6,7,8-tetrahydroquinoline-3-carbonitrile
CID 3277400
(4R)-2-amino-1-(4-fluorophenyl)-5-oxo-4-pyridin-3-yl-4,6,7,8-tetrahydroquinoline-3-carbonitrile
CID 1249117
2-amino-1-anilino-4-(4-nitrophenyl)-5-oxo-4,6,7,8-tetrahydroquinoline-3-carbonitrile
CID 3832687
(4R)-2-amino-4-(4-nitrophenyl)-5-oxo-1-[3-(trifluoromethyl)phenyl]-4,6,7,8-tetrahydroquinoline-3-carbonitrile
CID 92844352
2-amino-1-(2-cyanophenyl)-5-oxo-4-thiophen-3-yl-4,6,7,8-tetrahydroquinoline-3-carbonitrile
CID 3241512

Frequently Asked Questions

What is the IUPAC name of (4S)-2-amino-4-(4-fluorophenyl)-1-(2-nitrophenyl)-5-oxo-4,6,7,8-tetrahydroquinoline-3-carbonitrile?
The IUPAC name of (4S)-2-amino-4-(4-fluorophenyl)-1-(2-nitrophenyl)-5-oxo-4,6,7,8-tetrahydroquinoline-3-carbonitrile (CID 7123120) is (4S)-2-amino-4-(4-fluorophenyl)-1-(2-nitrophenyl)-5-oxo-4,6,7,8-tetrahydroquinoline-3-carbonitrile.
What is the SMILES notation for (4S)-2-amino-4-(4-fluorophenyl)-1-(2-nitrophenyl)-5-oxo-4,6,7,8-tetrahydroquinoline-3-carbonitrile?
The canonical SMILES for (4S)-2-amino-4-(4-fluorophenyl)-1-(2-nitrophenyl)-5-oxo-4,6,7,8-tetrahydroquinoline-3-carbonitrile is N#CC1=C(N)N(c2ccccc2[N+](=O)[O-])C2=C(C(=O)CCC2)[C@H]1c1ccc(F)cc1.
What is the InChIKey of (4S)-2-amino-4-(4-fluorophenyl)-1-(2-nitrophenyl)-5-oxo-4,6,7,8-tetrahydroquinoline-3-carbonitrile?
The InChIKey is BRXQUGXKFNJQHX-FQEVSTJZSA-N. The full InChI is InChI=1S/C22H17FN4O3/c23-14-10-8-13(9-11-14)20-15(12-24)22(25)26(18-6-3-7-19(28)21(18)20)16-4-1-2-5-17(16)27(29)30/h1-2,4-5,8-11,20H,3,6-7,25H2/t20-/m0/s1.
What are the key properties of (4S)-2-amino-4-(4-fluorophenyl)-1-(2-nitrophenyl)-5-oxo-4,6,7,8-tetrahydroquinoline-3-carbonitrile?
(4S)-2-amino-4-(4-fluorophenyl)-1-(2-nitrophenyl)-5-oxo-4,6,7,8-tetrahydroquinoline-3-carbonitrile has a molecular weight of 404.40 g/mol, XLogP of 4.04, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (4S)-2-amino-4-(4-fluorophenyl)-1-(2-nitrophenyl)-5-oxo-4,6,7,8-tetrahydroquinoline-3-carbonitrile is sourced from PubChem (CID 7123120), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).