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

C22H22ClFN4O3 — CID 30603699

IUPAC3-chloro-N-[4-fluoro-3-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)phenyl]-4,5-dimethoxybenzamide
SMILESCOc1cc(C(=O)Nc2ccc(F)c(-c3nnc4n3CCCCC4)c2)cc(Cl)c1OC
InChIInChI=1S/C22H22ClFN4O3/c1-30-18-11-13(10-16(23)20(18)31-2)22(29)25-14-7-8-17(24)15(12-14)21-27-26-19-6-4-3-5-9-28(19)21/h7-8,10-12H,3-6,9H2,1-2H3,(H,25,29)
InChIKeySOGWWFHZLVPYSZ-UHFFFAOYSA-N
MW444.89 g/mol
LogP4.73
Rot. Bonds5

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

3-chloro-N-[4-fluoro-3-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)phenyl]-4,5-dimethoxybenzamide (PubChem CID 30603699) has the molecular formula C22H22ClFN4O3 and a molecular weight of 444.89 g/mol. Its IUPAC name is 3-chloro-N-[4-fluoro-3-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)phenyl]-4,5-dimethoxybenzamide.

Molecular Properties

Compound Name3-chloro-N-[4-fluoro-3-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)phenyl]-4,5-dimethoxybenzamide
PubChem CID30603699
Molecular FormulaC22H22ClFN4O3
Molecular Weight444.89 g/mol
Exact Mass444.14
IUPAC Name3-chloro-N-[4-fluoro-3-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)phenyl]-4,5-dimethoxybenzamide
SMILESCOc1cc(C(=O)Nc2ccc(F)c(-c3nnc4n3CCCCC4)c2)cc(Cl)c1OC
InChIInChI=1S/C22H22ClFN4O3/c1-30-18-11-13(10-16(23)20(18)31-2)22(29)25-14-7-8-17(24)15(12-14)21-27-26-19-6-4-3-5-9-28(19)21/h7-8,10-12H,3-6,9H2,1-2H3,(H,25,29)
InChIKeySOGWWFHZLVPYSZ-UHFFFAOYSA-N
XLogP4.73
TPSA78.27 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500444.89
LogP ≤ 54.73
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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

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Related Compounds

N-[4-fluoro-3-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)phenyl]-2,4,5-trimethoxybenzamide
CID 36819911
5-fluoro-N-[4-fluoro-3-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)phenyl]-2-methoxybenzamide
CID 37177715
5-chloro-2-fluoro-N-[4-fluoro-3-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)phenyl]benzamide
CID 37179197
6-chloro-N-[4-fluoro-3-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)phenyl]-3,4-dihydro-2H-1,5-benzodioxepine-8-carboxamide
CID 37179675
3-chloro-5-methoxy-4-propoxy-N-[3-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)phenyl]benzamide
CID 41489212
N-[4-chloro-3-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)phenyl]-3,5-dimethylbenzamide
CID 46550097
N-[4-fluoro-3-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)phenyl]-4-(phenylcarbamoylamino)benzamide
CID 37179003
2-(2,4-dichlorophenoxy)-N-[4-fluoro-3-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)phenyl]propanamide
CID 46530070
N-[4-fluoro-3-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)phenyl]-3,4-dimethyl-5-(methylsulfamoyl)benzamide
CID 37179991
3-amino-N-[4-fluoro-3-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)phenyl]benzamide;dihydrochloride
CID 119841901
N-[4-fluoro-3-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)phenyl]-2,5-dimethylthiophene-3-carboxamide
CID 37179703
N-[4-fluoro-3-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)phenyl]-1-phenylpyrazole-4-carboxamide
CID 37179370

Frequently Asked Questions

What is the IUPAC name of 3-chloro-N-[4-fluoro-3-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)phenyl]-4,5-dimethoxybenzamide?
The IUPAC name of 3-chloro-N-[4-fluoro-3-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)phenyl]-4,5-dimethoxybenzamide (CID 30603699) is 3-chloro-N-[4-fluoro-3-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)phenyl]-4,5-dimethoxybenzamide.
What is the SMILES notation for 3-chloro-N-[4-fluoro-3-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)phenyl]-4,5-dimethoxybenzamide?
The canonical SMILES for 3-chloro-N-[4-fluoro-3-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)phenyl]-4,5-dimethoxybenzamide is COc1cc(C(=O)Nc2ccc(F)c(-c3nnc4n3CCCCC4)c2)cc(Cl)c1OC.
What is the InChIKey of 3-chloro-N-[4-fluoro-3-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)phenyl]-4,5-dimethoxybenzamide?
The InChIKey is SOGWWFHZLVPYSZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22ClFN4O3/c1-30-18-11-13(10-16(23)20(18)31-2)22(29)25-14-7-8-17(24)15(12-14)21-27-26-19-6-4-3-5-9-28(19)21/h7-8,10-12H,3-6,9H2,1-2H3,(H,25,29).
What are the key properties of 3-chloro-N-[4-fluoro-3-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)phenyl]-4,5-dimethoxybenzamide?
3-chloro-N-[4-fluoro-3-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)phenyl]-4,5-dimethoxybenzamide has a molecular weight of 444.89 g/mol, XLogP of 4.73, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-N-[4-fluoro-3-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)phenyl]-4,5-dimethoxybenzamide is sourced from PubChem (CID 30603699), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).