N-[3-(8-cyanoquinolin-5-yl)phenyl]-N-[[4-(3-cyclopropyl-1,2,4-oxadiazol-5-yl)-1-bicyclo[2.2.2]octanyl]methyl]-3-fluorobicyclo[1.1.1]pentane-1-carboxamide

C36H34FN5O2 — CID 162366852

IUPACN-[3-(8-cyanoquinolin-5-yl)phenyl]-N-[[4-(3-cyclopropyl-1,2,4-oxadiazol-5-yl)-1-bicyclo[2.2.2]octanyl]methyl]-3-fluorobicyclo[1.1.1]pentane-1-carboxamide
SMILESN#Cc1ccc(-c2cccc(N(CC34CCC(c5nc(C6CC6)no5)(CC3)CC4)C(=O)C34CC(F)(C3)C4)c2)c2cccnc12
InChIInChI=1S/C36H34FN5O2/c37-36-19-35(20-36,21-36)32(43)42(22-33-10-13-34(14-11-33,15-12-33)31-40-30(41-44-31)23-6-7-23)26-4-1-3-24(17-26)27-9-8-25(18-38)29-28(27)5-2-16-39-29/h1-5,8-9,16-17,23H,6-7,10-15,19-22H2
InChIKeyDUMSFWRXWMCXHB-UHFFFAOYSA-N
MW587.70 g/mol
LogP7.55
Rot. Bonds7

About N-[3-(8-cyanoquinolin-5-yl)phenyl]-N-[[4-(3-cyclopropyl-1,2,4-oxadiazol-5-yl)-1-bicyclo[2.2.2]octanyl]methyl]-3-fluorobicyclo[1.1.1]pentane-1-carboxamide

N-[3-(8-cyanoquinolin-5-yl)phenyl]-N-[[4-(3-cyclopropyl-1,2,4-oxadiazol-5-yl)-1-bicyclo[2.2.2]octanyl]methyl]-3-fluorobicyclo[1.1.1]pentane-1-carboxamide (PubChem CID 162366852) has the molecular formula C36H34FN5O2 and a molecular weight of 587.70 g/mol. Its IUPAC name is N-[3-(8-cyanoquinolin-5-yl)phenyl]-N-[[4-(3-cyclopropyl-1,2,4-oxadiazol-5-yl)-1-bicyclo[2.2.2]octanyl]methyl]-3-fluorobicyclo[1.1.1]pentane-1-carboxamide.

Molecular Properties

Compound NameN-[3-(8-cyanoquinolin-5-yl)phenyl]-N-[[4-(3-cyclopropyl-1,2,4-oxadiazol-5-yl)-1-bicyclo[2.2.2]octanyl]methyl]-3-fluorobicyclo[1.1.1]pentane-1-carboxamide
PubChem CID162366852
Molecular FormulaC36H34FN5O2
Molecular Weight587.70 g/mol
Exact Mass587.27
IUPAC NameN-[3-(8-cyanoquinolin-5-yl)phenyl]-N-[[4-(3-cyclopropyl-1,2,4-oxadiazol-5-yl)-1-bicyclo[2.2.2]octanyl]methyl]-3-fluorobicyclo[1.1.1]pentane-1-carboxamide
SMILESN#Cc1ccc(-c2cccc(N(CC34CCC(c5nc(C6CC6)no5)(CC3)CC4)C(=O)C34CC(F)(C3)C4)c2)c2cccnc12
InChIInChI=1S/C36H34FN5O2/c37-36-19-35(20-36,21-36)32(43)42(22-33-10-13-34(14-11-33,15-12-33)31-40-30(41-44-31)23-6-7-23)26-4-1-3-24(17-26)27-9-8-25(18-38)29-28(27)5-2-16-39-29/h1-5,8-9,16-17,23H,6-7,10-15,19-22H2
InChIKeyDUMSFWRXWMCXHB-UHFFFAOYSA-N
XLogP7.55
TPSA95.91 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500587.70
LogP ≤ 57.55
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze N-[3-(8-cyanoquinolin-5-yl)phenyl]-N-[[4-(3-cyclopropyl-1,2,4-oxadiazol-5-yl)-1-bicyclo[2.2.2]octanyl]methyl]-3-fluorobicyclo[1.1.1]pentane-1-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of N-[3-(8-cyanoquinolin-5-yl)phenyl]-N-[[4-(3-cyclopropyl-1,2,4-oxadiazol-5-yl)-1-bicyclo[2.2.2]octanyl]methyl]-3-fluorobicyclo[1.1.1]pentane-1-carboxamide?
The IUPAC name of N-[3-(8-cyanoquinolin-5-yl)phenyl]-N-[[4-(3-cyclopropyl-1,2,4-oxadiazol-5-yl)-1-bicyclo[2.2.2]octanyl]methyl]-3-fluorobicyclo[1.1.1]pentane-1-carboxamide (CID 162366852) is N-[3-(8-cyanoquinolin-5-yl)phenyl]-N-[[4-(3-cyclopropyl-1,2,4-oxadiazol-5-yl)-1-bicyclo[2.2.2]octanyl]methyl]-3-fluorobicyclo[1.1.1]pentane-1-carboxamide.
What is the SMILES notation for N-[3-(8-cyanoquinolin-5-yl)phenyl]-N-[[4-(3-cyclopropyl-1,2,4-oxadiazol-5-yl)-1-bicyclo[2.2.2]octanyl]methyl]-3-fluorobicyclo[1.1.1]pentane-1-carboxamide?
The canonical SMILES for N-[3-(8-cyanoquinolin-5-yl)phenyl]-N-[[4-(3-cyclopropyl-1,2,4-oxadiazol-5-yl)-1-bicyclo[2.2.2]octanyl]methyl]-3-fluorobicyclo[1.1.1]pentane-1-carboxamide is N#Cc1ccc(-c2cccc(N(CC34CCC(c5nc(C6CC6)no5)(CC3)CC4)C(=O)C34CC(F)(C3)C4)c2)c2cccnc12.
What is the InChIKey of N-[3-(8-cyanoquinolin-5-yl)phenyl]-N-[[4-(3-cyclopropyl-1,2,4-oxadiazol-5-yl)-1-bicyclo[2.2.2]octanyl]methyl]-3-fluorobicyclo[1.1.1]pentane-1-carboxamide?
The InChIKey is DUMSFWRXWMCXHB-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H34FN5O2/c37-36-19-35(20-36,21-36)32(43)42(22-33-10-13-34(14-11-33,15-12-33)31-40-30(41-44-31)23-6-7-23)26-4-1-3-24(17-26)27-9-8-25(18-38)29-28(27)5-2-16-39-29/h1-5,8-9,16-17,23H,6-7,10-15,19-22H2.
What are the key properties of N-[3-(8-cyanoquinolin-5-yl)phenyl]-N-[[4-(3-cyclopropyl-1,2,4-oxadiazol-5-yl)-1-bicyclo[2.2.2]octanyl]methyl]-3-fluorobicyclo[1.1.1]pentane-1-carboxamide?
N-[3-(8-cyanoquinolin-5-yl)phenyl]-N-[[4-(3-cyclopropyl-1,2,4-oxadiazol-5-yl)-1-bicyclo[2.2.2]octanyl]methyl]-3-fluorobicyclo[1.1.1]pentane-1-carboxamide has a molecular weight of 587.70 g/mol, XLogP of 7.55, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-(8-cyanoquinolin-5-yl)phenyl]-N-[[4-(3-cyclopropyl-1,2,4-oxadiazol-5-yl)-1-bicyclo[2.2.2]octanyl]methyl]-3-fluorobicyclo[1.1.1]pentane-1-carboxamide is sourced from PubChem (CID 162366852), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).