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

C16H18ClFN4O2 — CID 91910863

IUPAC2-chloro-5-fluoro-N-methyl-N-(2-methyl-3-oxo-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-7-yl)benzamide
SMILESCN(C(=O)c1cc(F)ccc1Cl)C1CCc2nn(C)c(=O)n2CC1
InChIInChI=1S/C16H18ClFN4O2/c1-20(15(23)12-9-10(18)3-5-13(12)17)11-4-6-14-19-21(2)16(24)22(14)8-7-11/h3,5,9,11H,4,6-8H2,1-2H3
InChIKeyCRTHJAVZZAFSNW-UHFFFAOYSA-N
MW352.80 g/mol
LogP1.85
Rot. Bonds2

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

2-chloro-5-fluoro-N-methyl-N-(2-methyl-3-oxo-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-7-yl)benzamide (PubChem CID 91910863) has the molecular formula C16H18ClFN4O2 and a molecular weight of 352.80 g/mol. Its IUPAC name is 2-chloro-5-fluoro-N-methyl-N-(2-methyl-3-oxo-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-7-yl)benzamide.

Molecular Properties

Compound Name2-chloro-5-fluoro-N-methyl-N-(2-methyl-3-oxo-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-7-yl)benzamide
PubChem CID91910863
Molecular FormulaC16H18ClFN4O2
Molecular Weight352.80 g/mol
Exact Mass352.11
IUPAC Name2-chloro-5-fluoro-N-methyl-N-(2-methyl-3-oxo-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-7-yl)benzamide
SMILESCN(C(=O)c1cc(F)ccc1Cl)C1CCc2nn(C)c(=O)n2CC1
InChIInChI=1S/C16H18ClFN4O2/c1-20(15(23)12-9-10(18)3-5-13(12)17)11-4-6-14-19-21(2)16(24)22(14)8-7-11/h3,5,9,11H,4,6-8H2,1-2H3
InChIKeyCRTHJAVZZAFSNW-UHFFFAOYSA-N
XLogP1.85
TPSA60.13 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500352.80
LogP ≤ 51.85
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze 2-chloro-5-fluoro-N-methyl-N-(2-methyl-3-oxo-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-7-yl)benzamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-chloro-5-fluoro-N-methyl-N-(2-methyl-3-oxo-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-7-yl)benzamide?
The IUPAC name of 2-chloro-5-fluoro-N-methyl-N-(2-methyl-3-oxo-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-7-yl)benzamide (CID 91910863) is 2-chloro-5-fluoro-N-methyl-N-(2-methyl-3-oxo-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-7-yl)benzamide.
What is the SMILES notation for 2-chloro-5-fluoro-N-methyl-N-(2-methyl-3-oxo-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-7-yl)benzamide?
The canonical SMILES for 2-chloro-5-fluoro-N-methyl-N-(2-methyl-3-oxo-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-7-yl)benzamide is CN(C(=O)c1cc(F)ccc1Cl)C1CCc2nn(C)c(=O)n2CC1.
What is the InChIKey of 2-chloro-5-fluoro-N-methyl-N-(2-methyl-3-oxo-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-7-yl)benzamide?
The InChIKey is CRTHJAVZZAFSNW-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H18ClFN4O2/c1-20(15(23)12-9-10(18)3-5-13(12)17)11-4-6-14-19-21(2)16(24)22(14)8-7-11/h3,5,9,11H,4,6-8H2,1-2H3.
What are the key properties of 2-chloro-5-fluoro-N-methyl-N-(2-methyl-3-oxo-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-7-yl)benzamide?
2-chloro-5-fluoro-N-methyl-N-(2-methyl-3-oxo-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-7-yl)benzamide has a molecular weight of 352.80 g/mol, XLogP of 1.85, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-5-fluoro-N-methyl-N-(2-methyl-3-oxo-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-7-yl)benzamide is sourced from PubChem (CID 91910863), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).