(4S)-7-fluoro-2-oxo-N-[2-(pyrimidin-2-ylamino)ethyl]-3,4-dihydro-1H-quinoline-4-carboxamide

C16H16FN5O2 — CID 94023245

IUPAC(4S)-7-fluoro-2-oxo-N-[2-(pyrimidin-2-ylamino)ethyl]-3,4-dihydro-1H-quinoline-4-carboxamide
SMILESO=C1C[C@H](C(=O)NCCNc2ncccn2)c2ccc(F)cc2N1
InChIInChI=1S/C16H16FN5O2/c17-10-2-3-11-12(9-14(23)22-13(11)8-10)15(24)18-6-7-21-16-19-4-1-5-20-16/h1-5,8,12H,6-7,9H2,(H,18,24)(H,22,23)(H,19,20,21)/t12-/m0/s1
InChIKeyXRRHSDYEXPXSKP-LBPRGKRZSA-N
MW329.34 g/mol
LogP1.27
Rot. Bonds5

About (4S)-7-fluoro-2-oxo-N-[2-(pyrimidin-2-ylamino)ethyl]-3,4-dihydro-1H-quinoline-4-carboxamide

(4S)-7-fluoro-2-oxo-N-[2-(pyrimidin-2-ylamino)ethyl]-3,4-dihydro-1H-quinoline-4-carboxamide (PubChem CID 94023245) has the molecular formula C16H16FN5O2 and a molecular weight of 329.34 g/mol. Its IUPAC name is (4S)-7-fluoro-2-oxo-N-[2-(pyrimidin-2-ylamino)ethyl]-3,4-dihydro-1H-quinoline-4-carboxamide.

Molecular Properties

Compound Name(4S)-7-fluoro-2-oxo-N-[2-(pyrimidin-2-ylamino)ethyl]-3,4-dihydro-1H-quinoline-4-carboxamide
PubChem CID94023245
Molecular FormulaC16H16FN5O2
Molecular Weight329.34 g/mol
Exact Mass329.13
IUPAC Name(4S)-7-fluoro-2-oxo-N-[2-(pyrimidin-2-ylamino)ethyl]-3,4-dihydro-1H-quinoline-4-carboxamide
SMILESO=C1C[C@H](C(=O)NCCNc2ncccn2)c2ccc(F)cc2N1
InChIInChI=1S/C16H16FN5O2/c17-10-2-3-11-12(9-14(23)22-13(11)8-10)15(24)18-6-7-21-16-19-4-1-5-20-16/h1-5,8,12H,6-7,9H2,(H,18,24)(H,22,23)(H,19,20,21)/t12-/m0/s1
InChIKeyXRRHSDYEXPXSKP-LBPRGKRZSA-N
XLogP1.27
TPSA96.01 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500329.34
LogP ≤ 51.27
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

7-fluoro-N-(3-methylbutyl)-2-oxo-3,4-dihydro-1H-quinoline-4-carboxamide
CID 18136289
(4S)-7-fluoro-2-oxo-N-(thiophen-2-ylmethyl)-3,4-dihydro-1H-quinoline-4-carboxamide
CID 29434866
(4R)-7-fluoro-N-[3-(3-methylphenoxy)propyl]-2-oxo-3,4-dihydro-1H-quinoline-4-carboxamide
CID 41404978
(4S)-N-[2-(1H-benzimidazol-2-yl)ethyl]-7-fluoro-2-oxo-3,4-dihydro-1H-quinoline-4-carboxamide
CID 51513570
7-fluoro-N-[(2-methylphenyl)methyl]-2-oxo-3,4-dihydro-1H-quinoline-4-carboxamide
CID 18136813
7-fluoro-N-[2-(4-fluorophenyl)-2-hydroxyethyl]-2-oxo-3,4-dihydro-1H-quinoline-4-carboxamide
CID 110888737
(4S)-6-fluoro-2-oxo-N-(2-pyridin-4-ylethyl)-3,4-dihydro-1H-quinoline-4-carboxamide
CID 97130921
N-[2-(1-benzothiophen-3-yl)ethyl]-7-fluoro-2-oxo-3,4-dihydro-1H-quinoline-4-carboxamide
CID 138992300
(4R)-N-(2-ethoxy-3-pyridinyl)-7-fluoro-2-oxo-3,4-dihydro-1H-quinoline-4-carboxamide
CID 34952145
(4R)-7-fluoro-2-oxo-N-[[2-(1,2,4-triazol-1-yl)-3-pyridinyl]methyl]-3,4-dihydro-1H-quinoline-4-carboxamide
CID 51949084
N-[2-(cyclopropylamino)-2-oxoethyl]-7-fluoro-2-oxo-3,4-dihydro-1H-quinoline-4-carboxamide
CID 18163943
N-[4-(4-ethylpiperazin-1-yl)butyl]-7-fluoro-2-oxo-3,4-dihydro-1H-quinoline-4-carboxamide
CID 86985115

Frequently Asked Questions

What is the IUPAC name of (4S)-7-fluoro-2-oxo-N-[2-(pyrimidin-2-ylamino)ethyl]-3,4-dihydro-1H-quinoline-4-carboxamide?
The IUPAC name of (4S)-7-fluoro-2-oxo-N-[2-(pyrimidin-2-ylamino)ethyl]-3,4-dihydro-1H-quinoline-4-carboxamide (CID 94023245) is (4S)-7-fluoro-2-oxo-N-[2-(pyrimidin-2-ylamino)ethyl]-3,4-dihydro-1H-quinoline-4-carboxamide.
What is the SMILES notation for (4S)-7-fluoro-2-oxo-N-[2-(pyrimidin-2-ylamino)ethyl]-3,4-dihydro-1H-quinoline-4-carboxamide?
The canonical SMILES for (4S)-7-fluoro-2-oxo-N-[2-(pyrimidin-2-ylamino)ethyl]-3,4-dihydro-1H-quinoline-4-carboxamide is O=C1C[C@H](C(=O)NCCNc2ncccn2)c2ccc(F)cc2N1.
What is the InChIKey of (4S)-7-fluoro-2-oxo-N-[2-(pyrimidin-2-ylamino)ethyl]-3,4-dihydro-1H-quinoline-4-carboxamide?
The InChIKey is XRRHSDYEXPXSKP-LBPRGKRZSA-N. The full InChI is InChI=1S/C16H16FN5O2/c17-10-2-3-11-12(9-14(23)22-13(11)8-10)15(24)18-6-7-21-16-19-4-1-5-20-16/h1-5,8,12H,6-7,9H2,(H,18,24)(H,22,23)(H,19,20,21)/t12-/m0/s1.
What are the key properties of (4S)-7-fluoro-2-oxo-N-[2-(pyrimidin-2-ylamino)ethyl]-3,4-dihydro-1H-quinoline-4-carboxamide?
(4S)-7-fluoro-2-oxo-N-[2-(pyrimidin-2-ylamino)ethyl]-3,4-dihydro-1H-quinoline-4-carboxamide has a molecular weight of 329.34 g/mol, XLogP of 1.27, 5 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (4S)-7-fluoro-2-oxo-N-[2-(pyrimidin-2-ylamino)ethyl]-3,4-dihydro-1H-quinoline-4-carboxamide is sourced from PubChem (CID 94023245), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).