(3S)-N-[(3-chloro-2,4-difluorophenyl)methyl]-3-hydroxy-2-oxo-1-(2-oxo-3,4-dihydro-1H-quinolin-6-yl)pyrrolidine-3-carboxamide

C21H18ClF2N3O4 — CID 71815970

IUPAC(3S)-N-[(3-chloro-2,4-difluorophenyl)methyl]-3-hydroxy-2-oxo-1-(2-oxo-3,4-dihydro-1H-quinolin-6-yl)pyrrolidine-3-carboxamide
SMILESO=C1CCc2cc(N3CC[C@](O)(C(=O)NCc4ccc(F)c(Cl)c4F)C3=O)ccc2N1
InChIInChI=1S/C21H18ClF2N3O4/c22-17-14(23)4-1-12(18(17)24)10-25-19(29)21(31)7-8-27(20(21)30)13-3-5-15-11(9-13)2-6-16(28)26-15/h1,3-5,9,31H,2,6-8,10H2,(H,25,29)(H,26,28)/t21-/m0/s1
InChIKeyXUXUWHAAFGOLQN-NRFANRHFSA-N
MW449.84 g/mol
LogP2.29
Rot. Bonds4

About (3S)-N-[(3-chloro-2,4-difluorophenyl)methyl]-3-hydroxy-2-oxo-1-(2-oxo-3,4-dihydro-1H-quinolin-6-yl)pyrrolidine-3-carboxamide

(3S)-N-[(3-chloro-2,4-difluorophenyl)methyl]-3-hydroxy-2-oxo-1-(2-oxo-3,4-dihydro-1H-quinolin-6-yl)pyrrolidine-3-carboxamide (PubChem CID 71815970) has the molecular formula C21H18ClF2N3O4 and a molecular weight of 449.84 g/mol. Its IUPAC name is (3S)-N-[(3-chloro-2,4-difluorophenyl)methyl]-3-hydroxy-2-oxo-1-(2-oxo-3,4-dihydro-1H-quinolin-6-yl)pyrrolidine-3-carboxamide.

Molecular Properties

Compound Name(3S)-N-[(3-chloro-2,4-difluorophenyl)methyl]-3-hydroxy-2-oxo-1-(2-oxo-3,4-dihydro-1H-quinolin-6-yl)pyrrolidine-3-carboxamide
PubChem CID71815970
Molecular FormulaC21H18ClF2N3O4
Molecular Weight449.84 g/mol
Exact Mass449.10
IUPAC Name(3S)-N-[(3-chloro-2,4-difluorophenyl)methyl]-3-hydroxy-2-oxo-1-(2-oxo-3,4-dihydro-1H-quinolin-6-yl)pyrrolidine-3-carboxamide
SMILESO=C1CCc2cc(N3CC[C@](O)(C(=O)NCc4ccc(F)c(Cl)c4F)C3=O)ccc2N1
InChIInChI=1S/C21H18ClF2N3O4/c22-17-14(23)4-1-12(18(17)24)10-25-19(29)21(31)7-8-27(20(21)30)13-3-5-15-11(9-13)2-6-16(28)26-15/h1,3-5,9,31H,2,6-8,10H2,(H,25,29)(H,26,28)/t21-/m0/s1
InChIKeyXUXUWHAAFGOLQN-NRFANRHFSA-N
XLogP2.29
TPSA98.74 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500449.84
LogP ≤ 52.29
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}

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Related Compounds

6-[(3S)-3-[4-(2-fluorophenyl)butanoyl]-3-hydroxy-2-oxopyrrolidin-1-yl]-3,4-dihydro-1H-quinolin-2-one
CID 160540138
6-[(3R)-3-[4-(3,5-difluorophenyl)butanoyl]-3-hydroxy-2-oxopyrrolidin-1-yl]-3,4-dihydro-1H-quinolin-2-one
CID 152902523
(3R)-N-[(3-chloro-5-fluorophenyl)methyl]-1-(3,3-difluoro-2-oxo-1H-indol-5-yl)-3-hydroxy-2-oxopyrrolidine-3-carboxamide
CID 71815256
N-[(3-chloro-2-fluorophenyl)methyl]-2-oxo-3,4-dihydro-1H-quinoline-6-carboxamide
CID 172894844
(3R)-N-[(3-chloro-5-fluorophenyl)methyl]-3-hydroxy-1-(1H-indol-6-yl)-2-oxopyrrolidine-3-carboxamide
CID 71815329
6-chloro-3,4-dihydro-1H-quinolin-2-one
CID 11240825
N-[(4-fluorophenyl)methyl]-2-(2-oxo-3,4-dihydro-1H-quinolin-6-yl)acetamide
CID 110768429
3-[5-[3-[(3-chloro-5-fluorophenyl)methylcarbamoyl]-3-hydroxy-2-oxopyrrolidin-1-yl]-2-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]phenyl]propanoic acid
CID 149364242
[5-[3-[(3-chloro-5-fluorophenyl)methylcarbamoyl]-3-hydroxy-2-oxopyrrolidin-1-yl]-2,3-dihydroindol-1-yl] methyl carbonate
CID 118570472
6-[(4-chloro-2-fluorophenyl)methylamino]-3,4-dihydro-1H-quinolin-2-one
CID 114841931
(3R)-N-[(3,5-difluorophenyl)methyl]-3-hydroxy-1-(1H-indol-5-yl)-2-oxopyrrolidine-3-carboxamide
CID 155461948
N-[(3-chloro-5-fluorophenyl)methyl]-1-[2-(4-chlorophenyl)-3H-benzimidazol-5-yl]-3-hydroxy-2-oxopyrrolidine-3-carboxamide
CID 130304871

Frequently Asked Questions

What is the IUPAC name of (3S)-N-[(3-chloro-2,4-difluorophenyl)methyl]-3-hydroxy-2-oxo-1-(2-oxo-3,4-dihydro-1H-quinolin-6-yl)pyrrolidine-3-carboxamide?
The IUPAC name of (3S)-N-[(3-chloro-2,4-difluorophenyl)methyl]-3-hydroxy-2-oxo-1-(2-oxo-3,4-dihydro-1H-quinolin-6-yl)pyrrolidine-3-carboxamide (CID 71815970) is (3S)-N-[(3-chloro-2,4-difluorophenyl)methyl]-3-hydroxy-2-oxo-1-(2-oxo-3,4-dihydro-1H-quinolin-6-yl)pyrrolidine-3-carboxamide.
What is the SMILES notation for (3S)-N-[(3-chloro-2,4-difluorophenyl)methyl]-3-hydroxy-2-oxo-1-(2-oxo-3,4-dihydro-1H-quinolin-6-yl)pyrrolidine-3-carboxamide?
The canonical SMILES for (3S)-N-[(3-chloro-2,4-difluorophenyl)methyl]-3-hydroxy-2-oxo-1-(2-oxo-3,4-dihydro-1H-quinolin-6-yl)pyrrolidine-3-carboxamide is O=C1CCc2cc(N3CC[C@](O)(C(=O)NCc4ccc(F)c(Cl)c4F)C3=O)ccc2N1.
What is the InChIKey of (3S)-N-[(3-chloro-2,4-difluorophenyl)methyl]-3-hydroxy-2-oxo-1-(2-oxo-3,4-dihydro-1H-quinolin-6-yl)pyrrolidine-3-carboxamide?
The InChIKey is XUXUWHAAFGOLQN-NRFANRHFSA-N. The full InChI is InChI=1S/C21H18ClF2N3O4/c22-17-14(23)4-1-12(18(17)24)10-25-19(29)21(31)7-8-27(20(21)30)13-3-5-15-11(9-13)2-6-16(28)26-15/h1,3-5,9,31H,2,6-8,10H2,(H,25,29)(H,26,28)/t21-/m0/s1.
What are the key properties of (3S)-N-[(3-chloro-2,4-difluorophenyl)methyl]-3-hydroxy-2-oxo-1-(2-oxo-3,4-dihydro-1H-quinolin-6-yl)pyrrolidine-3-carboxamide?
(3S)-N-[(3-chloro-2,4-difluorophenyl)methyl]-3-hydroxy-2-oxo-1-(2-oxo-3,4-dihydro-1H-quinolin-6-yl)pyrrolidine-3-carboxamide has a molecular weight of 449.84 g/mol, XLogP of 2.29, 4 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-N-[(3-chloro-2,4-difluorophenyl)methyl]-3-hydroxy-2-oxo-1-(2-oxo-3,4-dihydro-1H-quinolin-6-yl)pyrrolidine-3-carboxamide is sourced from PubChem (CID 71815970), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).