(4S)-N-[3-[1-(1,3-dioxolan-2-yl)cycloheptyl]propyl]-7-fluoro-2-oxo-3,4-dihydro-1H-quinoline-4-carboxamide

C23H31FN2O4 — CID 95781327

IUPAC(4S)-N-[3-[1-(1,3-dioxolan-2-yl)cycloheptyl]propyl]-7-fluoro-2-oxo-3,4-dihydro-1H-quinoline-4-carboxamide
SMILESO=C1C[C@H](C(=O)NCCCC2(C3OCCO3)CCCCCC2)c2ccc(F)cc2N1
InChIInChI=1S/C23H31FN2O4/c24-16-6-7-17-18(15-20(27)26-19(17)14-16)21(28)25-11-5-10-23(22-29-12-13-30-22)8-3-1-2-4-9-23/h6-7,14,18,22H,1-5,8-13,15H2,(H,25,28)(H,26,27)/t18-/m0/s1
InChIKeyJAZUTBQMFUUVNV-SFHVURJKSA-N
MW418.51 g/mol
LogP3.86
Rot. Bonds6

About (4S)-N-[3-[1-(1,3-dioxolan-2-yl)cycloheptyl]propyl]-7-fluoro-2-oxo-3,4-dihydro-1H-quinoline-4-carboxamide

(4S)-N-[3-[1-(1,3-dioxolan-2-yl)cycloheptyl]propyl]-7-fluoro-2-oxo-3,4-dihydro-1H-quinoline-4-carboxamide (PubChem CID 95781327) has the molecular formula C23H31FN2O4 and a molecular weight of 418.51 g/mol. Its IUPAC name is (4S)-N-[3-[1-(1,3-dioxolan-2-yl)cycloheptyl]propyl]-7-fluoro-2-oxo-3,4-dihydro-1H-quinoline-4-carboxamide.

Molecular Properties

Compound Name(4S)-N-[3-[1-(1,3-dioxolan-2-yl)cycloheptyl]propyl]-7-fluoro-2-oxo-3,4-dihydro-1H-quinoline-4-carboxamide
PubChem CID95781327
Molecular FormulaC23H31FN2O4
Molecular Weight418.51 g/mol
Exact Mass418.23
IUPAC Name(4S)-N-[3-[1-(1,3-dioxolan-2-yl)cycloheptyl]propyl]-7-fluoro-2-oxo-3,4-dihydro-1H-quinoline-4-carboxamide
SMILESO=C1C[C@H](C(=O)NCCCC2(C3OCCO3)CCCCCC2)c2ccc(F)cc2N1
InChIInChI=1S/C23H31FN2O4/c24-16-6-7-17-18(15-20(27)26-19(17)14-16)21(28)25-11-5-10-23(22-29-12-13-30-22)8-3-1-2-4-9-23/h6-7,14,18,22H,1-5,8-13,15H2,(H,25,28)(H,26,27)/t18-/m0/s1
InChIKeyJAZUTBQMFUUVNV-SFHVURJKSA-N
XLogP3.86
TPSA76.66 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500418.51
LogP ≤ 53.86
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (4S)-N-[3-[1-(1,3-dioxolan-2-yl)cycloheptyl]propyl]-7-fluoro-2-oxo-3,4-dihydro-1H-quinoline-4-carboxamide?
The IUPAC name of (4S)-N-[3-[1-(1,3-dioxolan-2-yl)cycloheptyl]propyl]-7-fluoro-2-oxo-3,4-dihydro-1H-quinoline-4-carboxamide (CID 95781327) is (4S)-N-[3-[1-(1,3-dioxolan-2-yl)cycloheptyl]propyl]-7-fluoro-2-oxo-3,4-dihydro-1H-quinoline-4-carboxamide.
What is the SMILES notation for (4S)-N-[3-[1-(1,3-dioxolan-2-yl)cycloheptyl]propyl]-7-fluoro-2-oxo-3,4-dihydro-1H-quinoline-4-carboxamide?
The canonical SMILES for (4S)-N-[3-[1-(1,3-dioxolan-2-yl)cycloheptyl]propyl]-7-fluoro-2-oxo-3,4-dihydro-1H-quinoline-4-carboxamide is O=C1C[C@H](C(=O)NCCCC2(C3OCCO3)CCCCCC2)c2ccc(F)cc2N1.
What is the InChIKey of (4S)-N-[3-[1-(1,3-dioxolan-2-yl)cycloheptyl]propyl]-7-fluoro-2-oxo-3,4-dihydro-1H-quinoline-4-carboxamide?
The InChIKey is JAZUTBQMFUUVNV-SFHVURJKSA-N. The full InChI is InChI=1S/C23H31FN2O4/c24-16-6-7-17-18(15-20(27)26-19(17)14-16)21(28)25-11-5-10-23(22-29-12-13-30-22)8-3-1-2-4-9-23/h6-7,14,18,22H,1-5,8-13,15H2,(H,25,28)(H,26,27)/t18-/m0/s1.
What are the key properties of (4S)-N-[3-[1-(1,3-dioxolan-2-yl)cycloheptyl]propyl]-7-fluoro-2-oxo-3,4-dihydro-1H-quinoline-4-carboxamide?
(4S)-N-[3-[1-(1,3-dioxolan-2-yl)cycloheptyl]propyl]-7-fluoro-2-oxo-3,4-dihydro-1H-quinoline-4-carboxamide has a molecular weight of 418.51 g/mol, XLogP of 3.86, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (4S)-N-[3-[1-(1,3-dioxolan-2-yl)cycloheptyl]propyl]-7-fluoro-2-oxo-3,4-dihydro-1H-quinoline-4-carboxamide is sourced from PubChem (CID 95781327), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).