7-fluoro-1-(4-hydroxybutyl)-4-oxo-N-[(1R,2S)-1,3,3-trimethyl-2-bicyclo[2.2.1]heptanyl]quinoline-3-carboxamide

C24H31FN2O3 — CID 71453083

IUPAC7-fluoro-1-(4-hydroxybutyl)-4-oxo-N-[(1R,2S)-1,3,3-trimethyl-2-bicyclo[2.2.1]heptanyl]quinoline-3-carboxamide
SMILESCC1(C)C2CC[C@](C)(C2)[C@@H]1NC(=O)c1cn(CCCCO)c2cc(F)ccc2c1=O
InChIInChI=1S/C24H31FN2O3/c1-23(2)15-8-9-24(3,13-15)22(23)26-21(30)18-14-27(10-4-5-11-28)19-12-16(25)6-7-17(19)20(18)29/h6-7,12,14-15,22,28H,4-5,8-11,13H2,1-3H3,(H,26,30)/t15?,22-,24-/m1/s1
InChIKeyDCAQOIFRIIZYDR-FYYUSBCQSA-N
MW414.52 g/mol
LogP3.86
Rot. Bonds6

About 7-fluoro-1-(4-hydroxybutyl)-4-oxo-N-[(1R,2S)-1,3,3-trimethyl-2-bicyclo[2.2.1]heptanyl]quinoline-3-carboxamide

7-fluoro-1-(4-hydroxybutyl)-4-oxo-N-[(1R,2S)-1,3,3-trimethyl-2-bicyclo[2.2.1]heptanyl]quinoline-3-carboxamide (PubChem CID 71453083) has the molecular formula C24H31FN2O3 and a molecular weight of 414.52 g/mol. Its IUPAC name is 7-fluoro-1-(4-hydroxybutyl)-4-oxo-N-[(1R,2S)-1,3,3-trimethyl-2-bicyclo[2.2.1]heptanyl]quinoline-3-carboxamide.

Molecular Properties

Compound Name7-fluoro-1-(4-hydroxybutyl)-4-oxo-N-[(1R,2S)-1,3,3-trimethyl-2-bicyclo[2.2.1]heptanyl]quinoline-3-carboxamide
PubChem CID71453083
Molecular FormulaC24H31FN2O3
Molecular Weight414.52 g/mol
Exact Mass414.23
IUPAC Name7-fluoro-1-(4-hydroxybutyl)-4-oxo-N-[(1R,2S)-1,3,3-trimethyl-2-bicyclo[2.2.1]heptanyl]quinoline-3-carboxamide
SMILESCC1(C)C2CC[C@](C)(C2)[C@@H]1NC(=O)c1cn(CCCCO)c2cc(F)ccc2c1=O
InChIInChI=1S/C24H31FN2O3/c1-23(2)15-8-9-24(3,13-15)22(23)26-21(30)18-14-27(10-4-5-11-28)19-12-16(25)6-7-17(19)20(18)29/h6-7,12,14-15,22,28H,4-5,8-11,13H2,1-3H3,(H,26,30)/t15?,22-,24-/m1/s1
InChIKeyDCAQOIFRIIZYDR-FYYUSBCQSA-N
XLogP3.86
TPSA71.33 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500414.52
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 7-fluoro-1-(4-hydroxybutyl)-4-oxo-N-[(1R,2S)-1,3,3-trimethyl-2-bicyclo[2.2.1]heptanyl]quinoline-3-carboxamide?
The IUPAC name of 7-fluoro-1-(4-hydroxybutyl)-4-oxo-N-[(1R,2S)-1,3,3-trimethyl-2-bicyclo[2.2.1]heptanyl]quinoline-3-carboxamide (CID 71453083) is 7-fluoro-1-(4-hydroxybutyl)-4-oxo-N-[(1R,2S)-1,3,3-trimethyl-2-bicyclo[2.2.1]heptanyl]quinoline-3-carboxamide.
What is the SMILES notation for 7-fluoro-1-(4-hydroxybutyl)-4-oxo-N-[(1R,2S)-1,3,3-trimethyl-2-bicyclo[2.2.1]heptanyl]quinoline-3-carboxamide?
The canonical SMILES for 7-fluoro-1-(4-hydroxybutyl)-4-oxo-N-[(1R,2S)-1,3,3-trimethyl-2-bicyclo[2.2.1]heptanyl]quinoline-3-carboxamide is CC1(C)C2CC[C@](C)(C2)[C@@H]1NC(=O)c1cn(CCCCO)c2cc(F)ccc2c1=O.
What is the InChIKey of 7-fluoro-1-(4-hydroxybutyl)-4-oxo-N-[(1R,2S)-1,3,3-trimethyl-2-bicyclo[2.2.1]heptanyl]quinoline-3-carboxamide?
The InChIKey is DCAQOIFRIIZYDR-FYYUSBCQSA-N. The full InChI is InChI=1S/C24H31FN2O3/c1-23(2)15-8-9-24(3,13-15)22(23)26-21(30)18-14-27(10-4-5-11-28)19-12-16(25)6-7-17(19)20(18)29/h6-7,12,14-15,22,28H,4-5,8-11,13H2,1-3H3,(H,26,30)/t15?,22-,24-/m1/s1.
What are the key properties of 7-fluoro-1-(4-hydroxybutyl)-4-oxo-N-[(1R,2S)-1,3,3-trimethyl-2-bicyclo[2.2.1]heptanyl]quinoline-3-carboxamide?
7-fluoro-1-(4-hydroxybutyl)-4-oxo-N-[(1R,2S)-1,3,3-trimethyl-2-bicyclo[2.2.1]heptanyl]quinoline-3-carboxamide has a molecular weight of 414.52 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 7-fluoro-1-(4-hydroxybutyl)-4-oxo-N-[(1R,2S)-1,3,3-trimethyl-2-bicyclo[2.2.1]heptanyl]quinoline-3-carboxamide is sourced from PubChem (CID 71453083), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).