8-[(3-cyanophenyl)methyl]-N-(2-fluorophenyl)-3,8-diazabicyclo[3.2.1]octane-3-carboxamide

C21H21FN4O — CID 134788825

IUPAC8-[(3-cyanophenyl)methyl]-N-(2-fluorophenyl)-3,8-diazabicyclo[3.2.1]octane-3-carboxamide
SMILESN#Cc1cccc(CN2C3CCC2CN(C(=O)Nc2ccccc2F)C3)c1
InChIInChI=1S/C21H21FN4O/c22-19-6-1-2-7-20(19)24-21(27)25-13-17-8-9-18(14-25)26(17)12-16-5-3-4-15(10-16)11-23/h1-7,10,17-18H,8-9,12-14H2,(H,24,27)
InChIKeyPRLPINLVUNONLB-UHFFFAOYSA-N
MW364.42 g/mol
LogP3.58
Rot. Bonds3

About 8-[(3-cyanophenyl)methyl]-N-(2-fluorophenyl)-3,8-diazabicyclo[3.2.1]octane-3-carboxamide

8-[(3-cyanophenyl)methyl]-N-(2-fluorophenyl)-3,8-diazabicyclo[3.2.1]octane-3-carboxamide (PubChem CID 134788825) has the molecular formula C21H21FN4O and a molecular weight of 364.42 g/mol. Its IUPAC name is 8-[(3-cyanophenyl)methyl]-N-(2-fluorophenyl)-3,8-diazabicyclo[3.2.1]octane-3-carboxamide.

Molecular Properties

Compound Name8-[(3-cyanophenyl)methyl]-N-(2-fluorophenyl)-3,8-diazabicyclo[3.2.1]octane-3-carboxamide
PubChem CID134788825
Molecular FormulaC21H21FN4O
Molecular Weight364.42 g/mol
Exact Mass364.17
IUPAC Name8-[(3-cyanophenyl)methyl]-N-(2-fluorophenyl)-3,8-diazabicyclo[3.2.1]octane-3-carboxamide
SMILESN#Cc1cccc(CN2C3CCC2CN(C(=O)Nc2ccccc2F)C3)c1
InChIInChI=1S/C21H21FN4O/c22-19-6-1-2-7-20(19)24-21(27)25-13-17-8-9-18(14-25)26(17)12-16-5-3-4-15(10-16)11-23/h1-7,10,17-18H,8-9,12-14H2,(H,24,27)
InChIKeyPRLPINLVUNONLB-UHFFFAOYSA-N
XLogP3.58
TPSA59.37 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500364.42
LogP ≤ 53.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze 8-[(3-cyanophenyl)methyl]-N-(2-fluorophenyl)-3,8-diazabicyclo[3.2.1]octane-3-carboxamide with MolForge

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Related Compounds

N-(2-fluorophenyl)-8-[(4-thiophen-2-ylphenyl)methyl]-3,8-diazabicyclo[3.2.1]octane-3-carboxamide
CID 134790737
3-[(3-propan-2-yl-3,8-diazabicyclo[3.2.1]octan-8-yl)methyl]benzonitrile
CID 134792406
(3R,4S)-N-(2-fluorophenyl)-3,4-dihydroxypyrrolidine-1-carboxamide
CID 79410579
3-[[(1R,5S)-3-amino-8-azabicyclo[3.2.1]octan-8-yl]methyl]benzonitrile
CID 67276098
N-(2-fluorophenyl)-3-hydroxypyrrolidine-1-carboxamide
CID 62917965
3-(2,3-dihydroindol-1-yl)-N-(2-fluorophenyl)azetidine-1-carboxamide
CID 23140046
(3R)-N-(2-fluorophenyl)-3-methylpiperidine-1-carboxamide
CID 41097666
methyl 1-[(2-fluorophenyl)carbamoyl]pyrrolidine-3-carboxylate
CID 47258210
N-(2-fluorophenyl)-3-(2-hydroxyethyl)pyrrolidine-1-carboxamide
CID 113241349
3-(cyclopropylmethoxy)-N-(2-fluorophenyl)pyrrolidine-1-carboxamide
CID 121197683
(4aS,7aS)-N-(2-fluorophenyl)-1,2,3,4,4a,5,7,7a-octahydropyrrolo[3,4-b]pyridine-6-carboxamide
CID 102680653
3-[[[1-[(2-fluorophenyl)methyl]piperidin-4-yl]amino]methyl]benzonitrile
CID 56814886

Frequently Asked Questions

What is the IUPAC name of 8-[(3-cyanophenyl)methyl]-N-(2-fluorophenyl)-3,8-diazabicyclo[3.2.1]octane-3-carboxamide?
The IUPAC name of 8-[(3-cyanophenyl)methyl]-N-(2-fluorophenyl)-3,8-diazabicyclo[3.2.1]octane-3-carboxamide (CID 134788825) is 8-[(3-cyanophenyl)methyl]-N-(2-fluorophenyl)-3,8-diazabicyclo[3.2.1]octane-3-carboxamide.
What is the SMILES notation for 8-[(3-cyanophenyl)methyl]-N-(2-fluorophenyl)-3,8-diazabicyclo[3.2.1]octane-3-carboxamide?
The canonical SMILES for 8-[(3-cyanophenyl)methyl]-N-(2-fluorophenyl)-3,8-diazabicyclo[3.2.1]octane-3-carboxamide is N#Cc1cccc(CN2C3CCC2CN(C(=O)Nc2ccccc2F)C3)c1.
What is the InChIKey of 8-[(3-cyanophenyl)methyl]-N-(2-fluorophenyl)-3,8-diazabicyclo[3.2.1]octane-3-carboxamide?
The InChIKey is PRLPINLVUNONLB-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21FN4O/c22-19-6-1-2-7-20(19)24-21(27)25-13-17-8-9-18(14-25)26(17)12-16-5-3-4-15(10-16)11-23/h1-7,10,17-18H,8-9,12-14H2,(H,24,27).
What are the key properties of 8-[(3-cyanophenyl)methyl]-N-(2-fluorophenyl)-3,8-diazabicyclo[3.2.1]octane-3-carboxamide?
8-[(3-cyanophenyl)methyl]-N-(2-fluorophenyl)-3,8-diazabicyclo[3.2.1]octane-3-carboxamide has a molecular weight of 364.42 g/mol, XLogP of 3.58, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 8-[(3-cyanophenyl)methyl]-N-(2-fluorophenyl)-3,8-diazabicyclo[3.2.1]octane-3-carboxamide is sourced from PubChem (CID 134788825), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).