4-chloro-N-[1-[(1R,5S)-3-(6-fluoroquinolin-4-yl)oxy-6-bicyclo[3.1.0]hexanyl]propyl]benzamide

C25H24ClFN2O2 — CID 153288903

IUPAC4-chloro-N-[1-[(1R,5S)-3-(6-fluoroquinolin-4-yl)oxy-6-bicyclo[3.1.0]hexanyl]propyl]benzamide
SMILESCCC(NC(=O)c1ccc(Cl)cc1)C1[C@H]2CC(Oc3ccnc4ccc(F)cc34)C[C@@H]12
InChIInChI=1S/C25H24ClFN2O2/c1-2-21(29-25(30)14-3-5-15(26)6-4-14)24-18-12-17(13-19(18)24)31-23-9-10-28-22-8-7-16(27)11-20(22)23/h3-11,17-19,21,24H,2,12-13H2,1H3,(H,29,30)/t17?,18-,19+,21?,24?
InChIKeyXGSRFZQGPZIOOI-NAWYXFSFSA-N
MW438.93 g/mol
LogP5.64
Rot. Bonds6

About 4-chloro-N-[1-[(1R,5S)-3-(6-fluoroquinolin-4-yl)oxy-6-bicyclo[3.1.0]hexanyl]propyl]benzamide

4-chloro-N-[1-[(1R,5S)-3-(6-fluoroquinolin-4-yl)oxy-6-bicyclo[3.1.0]hexanyl]propyl]benzamide (PubChem CID 153288903) has the molecular formula C25H24ClFN2O2 and a molecular weight of 438.93 g/mol. Its IUPAC name is 4-chloro-N-[1-[(1R,5S)-3-(6-fluoroquinolin-4-yl)oxy-6-bicyclo[3.1.0]hexanyl]propyl]benzamide.

Molecular Properties

Compound Name4-chloro-N-[1-[(1R,5S)-3-(6-fluoroquinolin-4-yl)oxy-6-bicyclo[3.1.0]hexanyl]propyl]benzamide
PubChem CID153288903
Molecular FormulaC25H24ClFN2O2
Molecular Weight438.93 g/mol
Exact Mass438.15
IUPAC Name4-chloro-N-[1-[(1R,5S)-3-(6-fluoroquinolin-4-yl)oxy-6-bicyclo[3.1.0]hexanyl]propyl]benzamide
SMILESCCC(NC(=O)c1ccc(Cl)cc1)C1[C@H]2CC(Oc3ccnc4ccc(F)cc34)C[C@@H]12
InChIInChI=1S/C25H24ClFN2O2/c1-2-21(29-25(30)14-3-5-15(26)6-4-14)24-18-12-17(13-19(18)24)31-23-9-10-28-22-8-7-16(27)11-20(22)23/h3-11,17-19,21,24H,2,12-13H2,1H3,(H,29,30)/t17?,18-,19+,21?,24?
InChIKeyXGSRFZQGPZIOOI-NAWYXFSFSA-N
XLogP5.64
TPSA51.22 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500438.93
LogP ≤ 55.64
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 4-chloro-N-[1-[(1R,5S)-3-(6-fluoroquinolin-4-yl)oxy-6-bicyclo[3.1.0]hexanyl]propyl]benzamide?
The IUPAC name of 4-chloro-N-[1-[(1R,5S)-3-(6-fluoroquinolin-4-yl)oxy-6-bicyclo[3.1.0]hexanyl]propyl]benzamide (CID 153288903) is 4-chloro-N-[1-[(1R,5S)-3-(6-fluoroquinolin-4-yl)oxy-6-bicyclo[3.1.0]hexanyl]propyl]benzamide.
What is the SMILES notation for 4-chloro-N-[1-[(1R,5S)-3-(6-fluoroquinolin-4-yl)oxy-6-bicyclo[3.1.0]hexanyl]propyl]benzamide?
The canonical SMILES for 4-chloro-N-[1-[(1R,5S)-3-(6-fluoroquinolin-4-yl)oxy-6-bicyclo[3.1.0]hexanyl]propyl]benzamide is CCC(NC(=O)c1ccc(Cl)cc1)C1[C@H]2CC(Oc3ccnc4ccc(F)cc34)C[C@@H]12.
What is the InChIKey of 4-chloro-N-[1-[(1R,5S)-3-(6-fluoroquinolin-4-yl)oxy-6-bicyclo[3.1.0]hexanyl]propyl]benzamide?
The InChIKey is XGSRFZQGPZIOOI-NAWYXFSFSA-N. The full InChI is InChI=1S/C25H24ClFN2O2/c1-2-21(29-25(30)14-3-5-15(26)6-4-14)24-18-12-17(13-19(18)24)31-23-9-10-28-22-8-7-16(27)11-20(22)23/h3-11,17-19,21,24H,2,12-13H2,1H3,(H,29,30)/t17?,18-,19+,21?,24?.
What are the key properties of 4-chloro-N-[1-[(1R,5S)-3-(6-fluoroquinolin-4-yl)oxy-6-bicyclo[3.1.0]hexanyl]propyl]benzamide?
4-chloro-N-[1-[(1R,5S)-3-(6-fluoroquinolin-4-yl)oxy-6-bicyclo[3.1.0]hexanyl]propyl]benzamide has a molecular weight of 438.93 g/mol, XLogP of 5.64, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-N-[1-[(1R,5S)-3-(6-fluoroquinolin-4-yl)oxy-6-bicyclo[3.1.0]hexanyl]propyl]benzamide is sourced from PubChem (CID 153288903), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).