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

C24H22ClFN2O — CID 164615202

IUPAC4-chloro-N-[1-[(1R,5S)-3-(6-fluoroquinolin-4-yl)-6-bicyclo[3.1.0]hexanyl]ethyl]benzamide
SMILESCC(NC(=O)c1ccc(Cl)cc1)C1[C@H]2CC(c3ccnc4ccc(F)cc34)C[C@@H]12
InChIInChI=1S/C24H22ClFN2O/c1-13(28-24(29)14-2-4-16(25)5-3-14)23-20-10-15(11-21(20)23)18-8-9-27-22-7-6-17(26)12-19(18)22/h2-9,12-13,15,20-21,23H,10-11H2,1H3,(H,28,29)/t13?,15?,20-,21+,23?
InChIKeyPZFCCDACDZEZSJ-CTVOAWJUSA-N
MW408.90 g/mol
LogP5.59
Rot. Bonds4

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

4-chloro-N-[1-[(1R,5S)-3-(6-fluoroquinolin-4-yl)-6-bicyclo[3.1.0]hexanyl]ethyl]benzamide (PubChem CID 164615202) has the molecular formula C24H22ClFN2O and a molecular weight of 408.90 g/mol. Its IUPAC name is 4-chloro-N-[1-[(1R,5S)-3-(6-fluoroquinolin-4-yl)-6-bicyclo[3.1.0]hexanyl]ethyl]benzamide.

Molecular Properties

Compound Name4-chloro-N-[1-[(1R,5S)-3-(6-fluoroquinolin-4-yl)-6-bicyclo[3.1.0]hexanyl]ethyl]benzamide
PubChem CID164615202
Molecular FormulaC24H22ClFN2O
Molecular Weight408.90 g/mol
Exact Mass408.14
IUPAC Name4-chloro-N-[1-[(1R,5S)-3-(6-fluoroquinolin-4-yl)-6-bicyclo[3.1.0]hexanyl]ethyl]benzamide
SMILESCC(NC(=O)c1ccc(Cl)cc1)C1[C@H]2CC(c3ccnc4ccc(F)cc34)C[C@@H]12
InChIInChI=1S/C24H22ClFN2O/c1-13(28-24(29)14-2-4-16(25)5-3-14)23-20-10-15(11-21(20)23)18-8-9-27-22-7-6-17(26)12-19(18)22/h2-9,12-13,15,20-21,23H,10-11H2,1H3,(H,28,29)/t13?,15?,20-,21+,23?
InChIKeyPZFCCDACDZEZSJ-CTVOAWJUSA-N
XLogP5.59
TPSA41.99 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500408.90
LogP ≤ 55.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 4-chloro-N-[1-[(1R,5S)-3-(6-fluoroquinolin-4-yl)-6-bicyclo[3.1.0]hexanyl]ethyl]benzamide?
The IUPAC name of 4-chloro-N-[1-[(1R,5S)-3-(6-fluoroquinolin-4-yl)-6-bicyclo[3.1.0]hexanyl]ethyl]benzamide (CID 164615202) is 4-chloro-N-[1-[(1R,5S)-3-(6-fluoroquinolin-4-yl)-6-bicyclo[3.1.0]hexanyl]ethyl]benzamide.
What is the SMILES notation for 4-chloro-N-[1-[(1R,5S)-3-(6-fluoroquinolin-4-yl)-6-bicyclo[3.1.0]hexanyl]ethyl]benzamide?
The canonical SMILES for 4-chloro-N-[1-[(1R,5S)-3-(6-fluoroquinolin-4-yl)-6-bicyclo[3.1.0]hexanyl]ethyl]benzamide is CC(NC(=O)c1ccc(Cl)cc1)C1[C@H]2CC(c3ccnc4ccc(F)cc34)C[C@@H]12.
What is the InChIKey of 4-chloro-N-[1-[(1R,5S)-3-(6-fluoroquinolin-4-yl)-6-bicyclo[3.1.0]hexanyl]ethyl]benzamide?
The InChIKey is PZFCCDACDZEZSJ-CTVOAWJUSA-N. The full InChI is InChI=1S/C24H22ClFN2O/c1-13(28-24(29)14-2-4-16(25)5-3-14)23-20-10-15(11-21(20)23)18-8-9-27-22-7-6-17(26)12-19(18)22/h2-9,12-13,15,20-21,23H,10-11H2,1H3,(H,28,29)/t13?,15?,20-,21+,23?.
What are the key properties of 4-chloro-N-[1-[(1R,5S)-3-(6-fluoroquinolin-4-yl)-6-bicyclo[3.1.0]hexanyl]ethyl]benzamide?
4-chloro-N-[1-[(1R,5S)-3-(6-fluoroquinolin-4-yl)-6-bicyclo[3.1.0]hexanyl]ethyl]benzamide has a molecular weight of 408.90 g/mol, XLogP of 5.59, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-N-[1-[(1R,5S)-3-(6-fluoroquinolin-4-yl)-6-bicyclo[3.1.0]hexanyl]ethyl]benzamide is sourced from PubChem (CID 164615202), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).