1-(4-fluorophenyl)-N-[3-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)phenyl]cyclobutane-1-carboxamide

C24H25FN4O — CID 134025617

IUPAC1-(4-fluorophenyl)-N-[3-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)phenyl]cyclobutane-1-carboxamide
SMILESO=C(Nc1cccc(-c2nnc3n2CCCCC3)c1)C1(c2ccc(F)cc2)CCC1
InChIInChI=1S/C24H25FN4O/c25-19-11-9-18(10-12-19)24(13-5-14-24)23(30)26-20-7-4-6-17(16-20)22-28-27-21-8-2-1-3-15-29(21)22/h4,6-7,9-12,16H,1-3,5,8,13-15H2,(H,26,30)
InChIKeyOMSJUVGGYDVKSY-UHFFFAOYSA-N
MW404.49 g/mol
LogP4.87
Rot. Bonds4

About 1-(4-fluorophenyl)-N-[3-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)phenyl]cyclobutane-1-carboxamide

1-(4-fluorophenyl)-N-[3-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)phenyl]cyclobutane-1-carboxamide (PubChem CID 134025617) has the molecular formula C24H25FN4O and a molecular weight of 404.49 g/mol. Its IUPAC name is 1-(4-fluorophenyl)-N-[3-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)phenyl]cyclobutane-1-carboxamide.

Molecular Properties

Compound Name1-(4-fluorophenyl)-N-[3-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)phenyl]cyclobutane-1-carboxamide
PubChem CID134025617
Molecular FormulaC24H25FN4O
Molecular Weight404.49 g/mol
Exact Mass404.20
IUPAC Name1-(4-fluorophenyl)-N-[3-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)phenyl]cyclobutane-1-carboxamide
SMILESO=C(Nc1cccc(-c2nnc3n2CCCCC3)c1)C1(c2ccc(F)cc2)CCC1
InChIInChI=1S/C24H25FN4O/c25-19-11-9-18(10-12-19)24(13-5-14-24)23(30)26-20-7-4-6-17(16-20)22-28-27-21-8-2-1-3-15-29(21)22/h4,6-7,9-12,16H,1-3,5,8,13-15H2,(H,26,30)
InChIKeyOMSJUVGGYDVKSY-UHFFFAOYSA-N
XLogP4.87
TPSA59.81 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500404.49
LogP ≤ 54.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

N-[3-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)phenyl]acetamide
CID 34855811
4-(4-fluorophenoxy)-N-[3-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)phenyl]butanamide
CID 46536677
N-[3-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)phenyl]propanamide
CID 41489286
N-[3-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)phenyl]cyclohexanecarboxamide
CID 8960812
N-[3-(5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-3-yl)phenyl]cyclopropanecarboxamide
CID 91664140
3-amino-N-[3-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)phenyl]propanamide;hydrochloride
CID 119266721
N-[3-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)phenyl]piperidine-4-carboxamide;hydrochloride
CID 119266725
N-[3-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)phenyl]-1,2-oxazole-3-carboxamide
CID 47074777
2-[(1S)-cyclopent-2-en-1-yl]-N-[3-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)phenyl]acetamide
CID 41117337
3-methyl-N-[3-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)phenyl]benzamide
CID 7761249
2-fluoro-N-[2-oxo-2-[3-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)anilino]ethyl]benzamide
CID 9344123
N-[3-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)phenyl]hexanamide
CID 24686603

Frequently Asked Questions

What is the IUPAC name of 1-(4-fluorophenyl)-N-[3-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)phenyl]cyclobutane-1-carboxamide?
The IUPAC name of 1-(4-fluorophenyl)-N-[3-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)phenyl]cyclobutane-1-carboxamide (CID 134025617) is 1-(4-fluorophenyl)-N-[3-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)phenyl]cyclobutane-1-carboxamide.
What is the SMILES notation for 1-(4-fluorophenyl)-N-[3-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)phenyl]cyclobutane-1-carboxamide?
The canonical SMILES for 1-(4-fluorophenyl)-N-[3-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)phenyl]cyclobutane-1-carboxamide is O=C(Nc1cccc(-c2nnc3n2CCCCC3)c1)C1(c2ccc(F)cc2)CCC1.
What is the InChIKey of 1-(4-fluorophenyl)-N-[3-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)phenyl]cyclobutane-1-carboxamide?
The InChIKey is OMSJUVGGYDVKSY-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H25FN4O/c25-19-11-9-18(10-12-19)24(13-5-14-24)23(30)26-20-7-4-6-17(16-20)22-28-27-21-8-2-1-3-15-29(21)22/h4,6-7,9-12,16H,1-3,5,8,13-15H2,(H,26,30).
What are the key properties of 1-(4-fluorophenyl)-N-[3-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)phenyl]cyclobutane-1-carboxamide?
1-(4-fluorophenyl)-N-[3-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)phenyl]cyclobutane-1-carboxamide has a molecular weight of 404.49 g/mol, XLogP of 4.87, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-fluorophenyl)-N-[3-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)phenyl]cyclobutane-1-carboxamide is sourced from PubChem (CID 134025617), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).