(2S)-2-[(7-chloro-1-cyclopropyl-6-fluoro-4-oxoquinoline-3-carbonyl)amino]-N-methylbutanediamide

C18H18ClFN4O4 — CID 58709451

IUPAC(2S)-2-[(7-chloro-1-cyclopropyl-6-fluoro-4-oxoquinoline-3-carbonyl)amino]-N-methylbutanediamide
SMILESCNC(=O)[C@H](CC(N)=O)NC(=O)c1cn(C2CC2)c2cc(Cl)c(F)cc2c1=O
InChIInChI=1S/C18H18ClFN4O4/c1-22-18(28)13(6-15(21)25)23-17(27)10-7-24(8-2-3-8)14-5-11(19)12(20)4-9(14)16(10)26/h4-5,7-8,13H,2-3,6H2,1H3,(H2,21,25)(H,22,28)(H,23,27)/t13-/m0/s1
InChIKeyQWBNDTIWYJQWEI-ZDUSSCGKSA-N
MW408.82 g/mol
LogP0.85
Rot. Bonds6

About (2S)-2-[(7-chloro-1-cyclopropyl-6-fluoro-4-oxoquinoline-3-carbonyl)amino]-N-methylbutanediamide

(2S)-2-[(7-chloro-1-cyclopropyl-6-fluoro-4-oxoquinoline-3-carbonyl)amino]-N-methylbutanediamide (PubChem CID 58709451) has the molecular formula C18H18ClFN4O4 and a molecular weight of 408.82 g/mol. Its IUPAC name is (2S)-2-[(7-chloro-1-cyclopropyl-6-fluoro-4-oxoquinoline-3-carbonyl)amino]-N-methylbutanediamide.

Molecular Properties

Compound Name(2S)-2-[(7-chloro-1-cyclopropyl-6-fluoro-4-oxoquinoline-3-carbonyl)amino]-N-methylbutanediamide
PubChem CID58709451
Molecular FormulaC18H18ClFN4O4
Molecular Weight408.82 g/mol
Exact Mass408.10
IUPAC Name(2S)-2-[(7-chloro-1-cyclopropyl-6-fluoro-4-oxoquinoline-3-carbonyl)amino]-N-methylbutanediamide
SMILESCNC(=O)[C@H](CC(N)=O)NC(=O)c1cn(C2CC2)c2cc(Cl)c(F)cc2c1=O
InChIInChI=1S/C18H18ClFN4O4/c1-22-18(28)13(6-15(21)25)23-17(27)10-7-24(8-2-3-8)14-5-11(19)12(20)4-9(14)16(10)26/h4-5,7-8,13H,2-3,6H2,1H3,(H2,21,25)(H,22,28)(H,23,27)/t13-/m0/s1
InChIKeyQWBNDTIWYJQWEI-ZDUSSCGKSA-N
XLogP0.85
TPSA123.29 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500408.82
LogP ≤ 50.85
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Analyze (2S)-2-[(7-chloro-1-cyclopropyl-6-fluoro-4-oxoquinoline-3-carbonyl)amino]-N-methylbutanediamide with MolForge

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Related Compounds

2-[[2-[(4-chlorophenyl)methyl-methylamino]acetyl]amino]-N-cyclopropylbenzamide
CID 9040816
N-(3-aminopropyl)-7-chloro-4-oxo-1-(3-phenylpropyl)quinoline-3-carboxamide;hydrochloride
CID 137652417
7-Chloro-3-[(4-fluoro-benzoylamino)-methyl]-4-oxo-1-phenyl-1,4-di-hydro-quinoline-2-carboxylic acid dimethylamide
CID 71208579
3-{[(1-Benzyl-2-oxo-1,2-dihydro-pyridine-4-carbonyl)-amino]-methyl}-7-chloro-4-oxo-1-phenyl-1,4-dihydro-quinoline-2-carboxylic acid dimethylamide
CID 71208711
2-[[2-[1-(4-chlorophenyl)ethylamino]acetyl]amino]-N-cyclopropylbenzamide
CID 16296129
1-benzyl-N-(6-bromohexyl)-7-chloro-6-fluoro-4-oxoquinoline-3-carboxamide
CID 118732912
N-(3-aminopropyl)-1-butyl-7-chloro-4-oxoquinoline-3-carboxamide;hydrochloride
CID 137657592
N-(3-aminopropyl)-1-benzyl-7-chloro-4-oxoquinoline-3-carboxamide;hydrochloride
CID 137660407
1-benzyl-7-chloro-N-[3-(diethylamino)propyl]-4-oxoquinoline-3-carboxamide;hydrochloride
CID 145964654
7-chloro-N-[3-(diethylamino)propyl]-1-ethyl-4-oxoquinoline-3-carboxamide;hydrochloride
CID 145965277
7-chloro-N-[2-(diethylamino)ethyl]-1-ethyl-4-oxoquinoline-3-carboxamide;hydrochloride
CID 145966873
7-chloro-N-[3-(diethylamino)propyl]-4-oxo-1-(3-phenylpropyl)quinoline-3-carboxamide;hydrochloride
CID 145969166

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[(7-chloro-1-cyclopropyl-6-fluoro-4-oxoquinoline-3-carbonyl)amino]-N-methylbutanediamide?
The IUPAC name of (2S)-2-[(7-chloro-1-cyclopropyl-6-fluoro-4-oxoquinoline-3-carbonyl)amino]-N-methylbutanediamide (CID 58709451) is (2S)-2-[(7-chloro-1-cyclopropyl-6-fluoro-4-oxoquinoline-3-carbonyl)amino]-N-methylbutanediamide.
What is the SMILES notation for (2S)-2-[(7-chloro-1-cyclopropyl-6-fluoro-4-oxoquinoline-3-carbonyl)amino]-N-methylbutanediamide?
The canonical SMILES for (2S)-2-[(7-chloro-1-cyclopropyl-6-fluoro-4-oxoquinoline-3-carbonyl)amino]-N-methylbutanediamide is CNC(=O)[C@H](CC(N)=O)NC(=O)c1cn(C2CC2)c2cc(Cl)c(F)cc2c1=O.
What is the InChIKey of (2S)-2-[(7-chloro-1-cyclopropyl-6-fluoro-4-oxoquinoline-3-carbonyl)amino]-N-methylbutanediamide?
The InChIKey is QWBNDTIWYJQWEI-ZDUSSCGKSA-N. The full InChI is InChI=1S/C18H18ClFN4O4/c1-22-18(28)13(6-15(21)25)23-17(27)10-7-24(8-2-3-8)14-5-11(19)12(20)4-9(14)16(10)26/h4-5,7-8,13H,2-3,6H2,1H3,(H2,21,25)(H,22,28)(H,23,27)/t13-/m0/s1.
What are the key properties of (2S)-2-[(7-chloro-1-cyclopropyl-6-fluoro-4-oxoquinoline-3-carbonyl)amino]-N-methylbutanediamide?
(2S)-2-[(7-chloro-1-cyclopropyl-6-fluoro-4-oxoquinoline-3-carbonyl)amino]-N-methylbutanediamide has a molecular weight of 408.82 g/mol, XLogP of 0.85, 6 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[(7-chloro-1-cyclopropyl-6-fluoro-4-oxoquinoline-3-carbonyl)amino]-N-methylbutanediamide is sourced from PubChem (CID 58709451), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).