(4S)-7-fluoro-N-[(1R)-2-methyl-1-(3-phenyl-1,2,4-oxadiazol-5-yl)propyl]-2-oxo-3,4-dihydro-1H-quinoline-4-carboxamide

C22H21FN4O3 — CID 52500987

IUPAC(4S)-7-fluoro-N-[(1R)-2-methyl-1-(3-phenyl-1,2,4-oxadiazol-5-yl)propyl]-2-oxo-3,4-dihydro-1H-quinoline-4-carboxamide
SMILESCC(C)[C@@H](NC(=O)[C@H]1CC(=O)Nc2cc(F)ccc21)c1nc(-c2ccccc2)no1
InChIInChI=1S/C22H21FN4O3/c1-12(2)19(22-26-20(27-30-22)13-6-4-3-5-7-13)25-21(29)16-11-18(28)24-17-10-14(23)8-9-15(16)17/h3-10,12,16,19H,11H2,1-2H3,(H,24,28)(H,25,29)/t16-,19+/m0/s1
InChIKeyTZJTUGSWPBUPSP-QFBILLFUSA-N
MW408.43 g/mol
LogP3.82
Rot. Bonds5

About (4S)-7-fluoro-N-[(1R)-2-methyl-1-(3-phenyl-1,2,4-oxadiazol-5-yl)propyl]-2-oxo-3,4-dihydro-1H-quinoline-4-carboxamide

(4S)-7-fluoro-N-[(1R)-2-methyl-1-(3-phenyl-1,2,4-oxadiazol-5-yl)propyl]-2-oxo-3,4-dihydro-1H-quinoline-4-carboxamide (PubChem CID 52500987) has the molecular formula C22H21FN4O3 and a molecular weight of 408.43 g/mol. Its IUPAC name is (4S)-7-fluoro-N-[(1R)-2-methyl-1-(3-phenyl-1,2,4-oxadiazol-5-yl)propyl]-2-oxo-3,4-dihydro-1H-quinoline-4-carboxamide.

Molecular Properties

Compound Name(4S)-7-fluoro-N-[(1R)-2-methyl-1-(3-phenyl-1,2,4-oxadiazol-5-yl)propyl]-2-oxo-3,4-dihydro-1H-quinoline-4-carboxamide
PubChem CID52500987
Molecular FormulaC22H21FN4O3
Molecular Weight408.43 g/mol
Exact Mass408.16
IUPAC Name(4S)-7-fluoro-N-[(1R)-2-methyl-1-(3-phenyl-1,2,4-oxadiazol-5-yl)propyl]-2-oxo-3,4-dihydro-1H-quinoline-4-carboxamide
SMILESCC(C)[C@@H](NC(=O)[C@H]1CC(=O)Nc2cc(F)ccc21)c1nc(-c2ccccc2)no1
InChIInChI=1S/C22H21FN4O3/c1-12(2)19(22-26-20(27-30-22)13-6-4-3-5-7-13)25-21(29)16-11-18(28)24-17-10-14(23)8-9-15(16)17/h3-10,12,16,19H,11H2,1-2H3,(H,24,28)(H,25,29)/t16-,19+/m0/s1
InChIKeyTZJTUGSWPBUPSP-QFBILLFUSA-N
XLogP3.82
TPSA97.12 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500408.43
LogP ≤ 53.82
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze (4S)-7-fluoro-N-[(1R)-2-methyl-1-(3-phenyl-1,2,4-oxadiazol-5-yl)propyl]-2-oxo-3,4-dihydro-1H-quinoline-4-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of (4S)-7-fluoro-N-[(1R)-2-methyl-1-(3-phenyl-1,2,4-oxadiazol-5-yl)propyl]-2-oxo-3,4-dihydro-1H-quinoline-4-carboxamide?
The IUPAC name of (4S)-7-fluoro-N-[(1R)-2-methyl-1-(3-phenyl-1,2,4-oxadiazol-5-yl)propyl]-2-oxo-3,4-dihydro-1H-quinoline-4-carboxamide (CID 52500987) is (4S)-7-fluoro-N-[(1R)-2-methyl-1-(3-phenyl-1,2,4-oxadiazol-5-yl)propyl]-2-oxo-3,4-dihydro-1H-quinoline-4-carboxamide.
What is the SMILES notation for (4S)-7-fluoro-N-[(1R)-2-methyl-1-(3-phenyl-1,2,4-oxadiazol-5-yl)propyl]-2-oxo-3,4-dihydro-1H-quinoline-4-carboxamide?
The canonical SMILES for (4S)-7-fluoro-N-[(1R)-2-methyl-1-(3-phenyl-1,2,4-oxadiazol-5-yl)propyl]-2-oxo-3,4-dihydro-1H-quinoline-4-carboxamide is CC(C)[C@@H](NC(=O)[C@H]1CC(=O)Nc2cc(F)ccc21)c1nc(-c2ccccc2)no1.
What is the InChIKey of (4S)-7-fluoro-N-[(1R)-2-methyl-1-(3-phenyl-1,2,4-oxadiazol-5-yl)propyl]-2-oxo-3,4-dihydro-1H-quinoline-4-carboxamide?
The InChIKey is TZJTUGSWPBUPSP-QFBILLFUSA-N. The full InChI is InChI=1S/C22H21FN4O3/c1-12(2)19(22-26-20(27-30-22)13-6-4-3-5-7-13)25-21(29)16-11-18(28)24-17-10-14(23)8-9-15(16)17/h3-10,12,16,19H,11H2,1-2H3,(H,24,28)(H,25,29)/t16-,19+/m0/s1.
What are the key properties of (4S)-7-fluoro-N-[(1R)-2-methyl-1-(3-phenyl-1,2,4-oxadiazol-5-yl)propyl]-2-oxo-3,4-dihydro-1H-quinoline-4-carboxamide?
(4S)-7-fluoro-N-[(1R)-2-methyl-1-(3-phenyl-1,2,4-oxadiazol-5-yl)propyl]-2-oxo-3,4-dihydro-1H-quinoline-4-carboxamide has a molecular weight of 408.43 g/mol, XLogP of 3.82, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (4S)-7-fluoro-N-[(1R)-2-methyl-1-(3-phenyl-1,2,4-oxadiazol-5-yl)propyl]-2-oxo-3,4-dihydro-1H-quinoline-4-carboxamide is sourced from PubChem (CID 52500987), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).