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

C23H25ClN4O2 — CID 78847314

IUPACN-[4-chloro-3-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)phenyl]-3-(3-methoxyphenyl)propanamide
SMILESCOc1cccc(CCC(=O)Nc2ccc(Cl)c(-c3nnc4n3CCCCC4)c2)c1
InChIInChI=1S/C23H25ClN4O2/c1-30-18-7-5-6-16(14-18)9-12-22(29)25-17-10-11-20(24)19(15-17)23-27-26-21-8-3-2-4-13-28(21)23/h5-7,10-11,14-15H,2-4,8-9,12-13H2,1H3,(H,25,29)
InChIKeyUKRHNVGVINLNBJ-UHFFFAOYSA-N
MW424.93 g/mol
LogP4.90
Rot. Bonds6

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

N-[4-chloro-3-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)phenyl]-3-(3-methoxyphenyl)propanamide (PubChem CID 78847314) has the molecular formula C23H25ClN4O2 and a molecular weight of 424.93 g/mol. Its IUPAC name is N-[4-chloro-3-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)phenyl]-3-(3-methoxyphenyl)propanamide.

Molecular Properties

Compound NameN-[4-chloro-3-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)phenyl]-3-(3-methoxyphenyl)propanamide
PubChem CID78847314
Molecular FormulaC23H25ClN4O2
Molecular Weight424.93 g/mol
Exact Mass424.17
IUPAC NameN-[4-chloro-3-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)phenyl]-3-(3-methoxyphenyl)propanamide
SMILESCOc1cccc(CCC(=O)Nc2ccc(Cl)c(-c3nnc4n3CCCCC4)c2)c1
InChIInChI=1S/C23H25ClN4O2/c1-30-18-7-5-6-16(14-18)9-12-22(29)25-17-10-11-20(24)19(15-17)23-27-26-21-8-3-2-4-13-28(21)23/h5-7,10-11,14-15H,2-4,8-9,12-13H2,1H3,(H,25,29)
InChIKeyUKRHNVGVINLNBJ-UHFFFAOYSA-N
XLogP4.90
TPSA69.04 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500424.93
LogP ≤ 54.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

N-[4-chloro-3-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)phenyl]-4-methoxybutanamide
CID 55762206
2-(3-chlorophenoxy)-N-[4-chloro-3-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)phenyl]acetamide
CID 36944290
3-(3-chloro-4-methylphenyl)-N-[3-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)phenyl]propanamide
CID 46691941
N-[4-chloro-3-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)phenyl]-3-(1,3,5-trimethylpyrazol-4-yl)propanamide
CID 55555157
N-[4-chloro-3-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)phenyl]-2-(cyclopropylmethylamino)acetamide
CID 119842831
3-[5-(2-chlorophenyl)-1,3-oxazol-2-yl]-N-[4-chloro-3-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)phenyl]propanamide
CID 36949984
N-[4-chloro-3-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)phenyl]benzamide
CID 36938860
N-[4-chloro-3-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)phenyl]-2-cyclopentylsulfonylacetamide
CID 78884233
N-[4-chloro-3-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)phenyl]-3-(8-methyl-4-oxoquinazolin-3-yl)propanamide
CID 46550116
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
3-(3-methoxyphenyl)-N-(4-methyl-3-piperidin-1-ylsulfonylphenyl)propanamide
CID 34367905
N-[4-fluoro-3-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)phenyl]-3-thiophen-3-ylpropanamide
CID 36822182

Frequently Asked Questions

What is the IUPAC name of N-[4-chloro-3-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)phenyl]-3-(3-methoxyphenyl)propanamide?
The IUPAC name of N-[4-chloro-3-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)phenyl]-3-(3-methoxyphenyl)propanamide (CID 78847314) is N-[4-chloro-3-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)phenyl]-3-(3-methoxyphenyl)propanamide.
What is the SMILES notation for N-[4-chloro-3-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)phenyl]-3-(3-methoxyphenyl)propanamide?
The canonical SMILES for N-[4-chloro-3-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)phenyl]-3-(3-methoxyphenyl)propanamide is COc1cccc(CCC(=O)Nc2ccc(Cl)c(-c3nnc4n3CCCCC4)c2)c1.
What is the InChIKey of N-[4-chloro-3-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)phenyl]-3-(3-methoxyphenyl)propanamide?
The InChIKey is UKRHNVGVINLNBJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H25ClN4O2/c1-30-18-7-5-6-16(14-18)9-12-22(29)25-17-10-11-20(24)19(15-17)23-27-26-21-8-3-2-4-13-28(21)23/h5-7,10-11,14-15H,2-4,8-9,12-13H2,1H3,(H,25,29).
What are the key properties of N-[4-chloro-3-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)phenyl]-3-(3-methoxyphenyl)propanamide?
N-[4-chloro-3-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)phenyl]-3-(3-methoxyphenyl)propanamide has a molecular weight of 424.93 g/mol, XLogP of 4.90, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-chloro-3-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)phenyl]-3-(3-methoxyphenyl)propanamide is sourced from PubChem (CID 78847314), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).