3-fluoro-4-methyl-N-[(1S)-1-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)ethyl]benzamide

C17H21FN4O — CID 37168940

IUPAC3-fluoro-4-methyl-N-[(1S)-1-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)ethyl]benzamide
SMILESCc1ccc(C(=O)N[C@@H](C)c2nnc3n2CCCCC3)cc1F
InChIInChI=1S/C17H21FN4O/c1-11-7-8-13(10-14(11)18)17(23)19-12(2)16-21-20-15-6-4-3-5-9-22(15)16/h7-8,10,12H,3-6,9H2,1-2H3,(H,19,23)/t12-/m0/s1
InChIKeyYAQWFMQHXUNYKL-LBPRGKRZSA-N
MW316.38 g/mol
LogP2.94
Rot. Bonds3

About 3-fluoro-4-methyl-N-[(1S)-1-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)ethyl]benzamide

3-fluoro-4-methyl-N-[(1S)-1-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)ethyl]benzamide (PubChem CID 37168940) has the molecular formula C17H21FN4O and a molecular weight of 316.38 g/mol. Its IUPAC name is 3-fluoro-4-methyl-N-[(1S)-1-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)ethyl]benzamide.

Molecular Properties

Compound Name3-fluoro-4-methyl-N-[(1S)-1-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)ethyl]benzamide
PubChem CID37168940
Molecular FormulaC17H21FN4O
Molecular Weight316.38 g/mol
Exact Mass316.17
IUPAC Name3-fluoro-4-methyl-N-[(1S)-1-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)ethyl]benzamide
SMILESCc1ccc(C(=O)N[C@@H](C)c2nnc3n2CCCCC3)cc1F
InChIInChI=1S/C17H21FN4O/c1-11-7-8-13(10-14(11)18)17(23)19-12(2)16-21-20-15-6-4-3-5-9-22(15)16/h7-8,10,12H,3-6,9H2,1-2H3,(H,19,23)/t12-/m0/s1
InChIKeyYAQWFMQHXUNYKL-LBPRGKRZSA-N
XLogP2.94
TPSA59.81 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.38
LogP ≤ 52.94
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

N-[1-(6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-3-yl)ethyl]-3,4-dimethoxybenzamide
CID 51079805
4-amino-N-[1-(6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-3-yl)ethyl]benzamide
CID 43698122
N-[1-(6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-3-yl)ethyl]benzamide
CID 60715577
N-[1-(6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-3-yl)ethyl]-2-fluoro-3-methylbenzamide
CID 80711198
3-(methylsulfanylmethyl)-N-[(1R)-1-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)ethyl]benzamide
CID 94069839
2-(cyclopentylamino)-N-[1-(5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-3-yl)ethyl]pyridine-4-carboxamide
CID 166189868
2,2-difluoro-N-[1-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)ethyl]acetamide
CID 103515063
3-bromo-N-[1-(6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-3-yl)ethyl]-5-methylbenzamide
CID 104852156
N-[(1R)-1-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)ethyl]pyridine-2-carboxamide
CID 95130586
N-[(1S)-1-(6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-3-yl)ethyl]-2-(dimethylamino)pyridine-4-carboxamide
CID 94166708
N-[(1S)-1-(6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-3-yl)ethyl]-3,5-dimethoxybenzamide
CID 97089736
N-[(1S)-1-(6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-3-yl)ethyl]-4-phenoxybenzamide
CID 95200827

Frequently Asked Questions

What is the IUPAC name of 3-fluoro-4-methyl-N-[(1S)-1-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)ethyl]benzamide?
The IUPAC name of 3-fluoro-4-methyl-N-[(1S)-1-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)ethyl]benzamide (CID 37168940) is 3-fluoro-4-methyl-N-[(1S)-1-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)ethyl]benzamide.
What is the SMILES notation for 3-fluoro-4-methyl-N-[(1S)-1-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)ethyl]benzamide?
The canonical SMILES for 3-fluoro-4-methyl-N-[(1S)-1-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)ethyl]benzamide is Cc1ccc(C(=O)N[C@@H](C)c2nnc3n2CCCCC3)cc1F.
What is the InChIKey of 3-fluoro-4-methyl-N-[(1S)-1-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)ethyl]benzamide?
The InChIKey is YAQWFMQHXUNYKL-LBPRGKRZSA-N. The full InChI is InChI=1S/C17H21FN4O/c1-11-7-8-13(10-14(11)18)17(23)19-12(2)16-21-20-15-6-4-3-5-9-22(15)16/h7-8,10,12H,3-6,9H2,1-2H3,(H,19,23)/t12-/m0/s1.
What are the key properties of 3-fluoro-4-methyl-N-[(1S)-1-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)ethyl]benzamide?
3-fluoro-4-methyl-N-[(1S)-1-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)ethyl]benzamide has a molecular weight of 316.38 g/mol, XLogP of 2.94, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-fluoro-4-methyl-N-[(1S)-1-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)ethyl]benzamide is sourced from PubChem (CID 37168940), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).