(4S)-7-fluoro-N-[(2S)-2-methyl-3-pyrrolidin-1-ylpropyl]-2-oxo-3,4-dihydro-1H-quinoline-4-carboxamide

C18H24FN3O2 — CID 94158194

IUPAC(4S)-7-fluoro-N-[(2S)-2-methyl-3-pyrrolidin-1-ylpropyl]-2-oxo-3,4-dihydro-1H-quinoline-4-carboxamide
SMILESC[C@@H](CNC(=O)[C@H]1CC(=O)Nc2cc(F)ccc21)CN1CCCC1
InChIInChI=1S/C18H24FN3O2/c1-12(11-22-6-2-3-7-22)10-20-18(24)15-9-17(23)21-16-8-13(19)4-5-14(15)16/h4-5,8,12,15H,2-3,6-7,9-11H2,1H3,(H,20,24)(H,21,23)/t12-,15-/m0/s1
InChIKeyBLNSQGCJDNYCBQ-WFASDCNBSA-N
MW333.41 g/mol
LogP2.10
Rot. Bonds5

About (4S)-7-fluoro-N-[(2S)-2-methyl-3-pyrrolidin-1-ylpropyl]-2-oxo-3,4-dihydro-1H-quinoline-4-carboxamide

(4S)-7-fluoro-N-[(2S)-2-methyl-3-pyrrolidin-1-ylpropyl]-2-oxo-3,4-dihydro-1H-quinoline-4-carboxamide (PubChem CID 94158194) has the molecular formula C18H24FN3O2 and a molecular weight of 333.41 g/mol. Its IUPAC name is (4S)-7-fluoro-N-[(2S)-2-methyl-3-pyrrolidin-1-ylpropyl]-2-oxo-3,4-dihydro-1H-quinoline-4-carboxamide.

Molecular Properties

Compound Name(4S)-7-fluoro-N-[(2S)-2-methyl-3-pyrrolidin-1-ylpropyl]-2-oxo-3,4-dihydro-1H-quinoline-4-carboxamide
PubChem CID94158194
Molecular FormulaC18H24FN3O2
Molecular Weight333.41 g/mol
Exact Mass333.19
IUPAC Name(4S)-7-fluoro-N-[(2S)-2-methyl-3-pyrrolidin-1-ylpropyl]-2-oxo-3,4-dihydro-1H-quinoline-4-carboxamide
SMILESC[C@@H](CNC(=O)[C@H]1CC(=O)Nc2cc(F)ccc21)CN1CCCC1
InChIInChI=1S/C18H24FN3O2/c1-12(11-22-6-2-3-7-22)10-20-18(24)15-9-17(23)21-16-8-13(19)4-5-14(15)16/h4-5,8,12,15H,2-3,6-7,9-11H2,1H3,(H,20,24)(H,21,23)/t12-,15-/m0/s1
InChIKeyBLNSQGCJDNYCBQ-WFASDCNBSA-N
XLogP2.10
TPSA61.44 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500333.41
LogP ≤ 52.10
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of (4S)-7-fluoro-N-[(2S)-2-methyl-3-pyrrolidin-1-ylpropyl]-2-oxo-3,4-dihydro-1H-quinoline-4-carboxamide?
The IUPAC name of (4S)-7-fluoro-N-[(2S)-2-methyl-3-pyrrolidin-1-ylpropyl]-2-oxo-3,4-dihydro-1H-quinoline-4-carboxamide (CID 94158194) is (4S)-7-fluoro-N-[(2S)-2-methyl-3-pyrrolidin-1-ylpropyl]-2-oxo-3,4-dihydro-1H-quinoline-4-carboxamide.
What is the SMILES notation for (4S)-7-fluoro-N-[(2S)-2-methyl-3-pyrrolidin-1-ylpropyl]-2-oxo-3,4-dihydro-1H-quinoline-4-carboxamide?
The canonical SMILES for (4S)-7-fluoro-N-[(2S)-2-methyl-3-pyrrolidin-1-ylpropyl]-2-oxo-3,4-dihydro-1H-quinoline-4-carboxamide is C[C@@H](CNC(=O)[C@H]1CC(=O)Nc2cc(F)ccc21)CN1CCCC1.
What is the InChIKey of (4S)-7-fluoro-N-[(2S)-2-methyl-3-pyrrolidin-1-ylpropyl]-2-oxo-3,4-dihydro-1H-quinoline-4-carboxamide?
The InChIKey is BLNSQGCJDNYCBQ-WFASDCNBSA-N. The full InChI is InChI=1S/C18H24FN3O2/c1-12(11-22-6-2-3-7-22)10-20-18(24)15-9-17(23)21-16-8-13(19)4-5-14(15)16/h4-5,8,12,15H,2-3,6-7,9-11H2,1H3,(H,20,24)(H,21,23)/t12-,15-/m0/s1.
What are the key properties of (4S)-7-fluoro-N-[(2S)-2-methyl-3-pyrrolidin-1-ylpropyl]-2-oxo-3,4-dihydro-1H-quinoline-4-carboxamide?
(4S)-7-fluoro-N-[(2S)-2-methyl-3-pyrrolidin-1-ylpropyl]-2-oxo-3,4-dihydro-1H-quinoline-4-carboxamide has a molecular weight of 333.41 g/mol, XLogP of 2.10, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (4S)-7-fluoro-N-[(2S)-2-methyl-3-pyrrolidin-1-ylpropyl]-2-oxo-3,4-dihydro-1H-quinoline-4-carboxamide is sourced from PubChem (CID 94158194), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).