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

C25H26ClN5O2 — CID 17417471

IUPAC1-[(2-chlorophenyl)methyl]-5-oxo-N-[3-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)phenyl]pyrrolidine-3-carboxamide
SMILESO=C(Nc1cccc(-c2nnc3n2CCCCC3)c1)C1CC(=O)N(Cc2ccccc2Cl)C1
InChIInChI=1S/C25H26ClN5O2/c26-21-10-4-3-7-18(21)15-30-16-19(14-23(30)32)25(33)27-20-9-6-8-17(13-20)24-29-28-22-11-2-1-5-12-31(22)24/h3-4,6-10,13,19H,1-2,5,11-12,14-16H2,(H,27,33)
InChIKeyUVWPBQFSEMKAQE-UHFFFAOYSA-N
MW463.97 g/mol
LogP4.31
Rot. Bonds5

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

1-[(2-chlorophenyl)methyl]-5-oxo-N-[3-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)phenyl]pyrrolidine-3-carboxamide (PubChem CID 17417471) has the molecular formula C25H26ClN5O2 and a molecular weight of 463.97 g/mol. Its IUPAC name is 1-[(2-chlorophenyl)methyl]-5-oxo-N-[3-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)phenyl]pyrrolidine-3-carboxamide.

Molecular Properties

Compound Name1-[(2-chlorophenyl)methyl]-5-oxo-N-[3-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)phenyl]pyrrolidine-3-carboxamide
PubChem CID17417471
Molecular FormulaC25H26ClN5O2
Molecular Weight463.97 g/mol
Exact Mass463.18
IUPAC Name1-[(2-chlorophenyl)methyl]-5-oxo-N-[3-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)phenyl]pyrrolidine-3-carboxamide
SMILESO=C(Nc1cccc(-c2nnc3n2CCCCC3)c1)C1CC(=O)N(Cc2ccccc2Cl)C1
InChIInChI=1S/C25H26ClN5O2/c26-21-10-4-3-7-18(21)15-30-16-19(14-23(30)32)25(33)27-20-9-6-8-17(13-20)24-29-28-22-11-2-1-5-12-31(22)24/h3-4,6-10,13,19H,1-2,5,11-12,14-16H2,(H,27,33)
InChIKeyUVWPBQFSEMKAQE-UHFFFAOYSA-N
XLogP4.31
TPSA80.12 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500463.97
LogP ≤ 54.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

2-(3,4-dichlorophenyl)-N-[3-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)phenyl]acetamide
CID 7927552
(3R)-5-oxo-1-[(1R)-1-phenylethyl]-N-[3-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)phenyl]pyrrolidine-3-carboxamide
CID 40917466
N-[3-(5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-3-yl)phenyl]cyclopropanecarboxamide
CID 91664140
5-chloro-1-[(2-chlorophenyl)methyl]-3-methyl-N-[3-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)phenyl]pyrazole-4-carboxamide
CID 29212793
N-[3-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)phenyl]acetamide
CID 34855811
1-[(2-chlorophenyl)methyl]-N-(3,4-difluorophenyl)-5-oxopyrrolidine-3-carboxamide
CID 113183678
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
(E)-3-(2-chlorophenyl)-N-[3-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)phenyl]prop-2-enamide
CID 9365609
N-(4-acetamidophenyl)-1-[(2-chlorophenyl)methyl]-5-oxopyrrolidine-3-carboxamide
CID 78756753
(3R)-N-(4-acetamidophenyl)-1-[(2-chlorophenyl)methyl]-5-oxopyrrolidine-3-carboxamide
CID 8701516
1-[(2-chlorophenyl)methyl]-N-(4-hydroxyphenyl)-5-oxopyrrolidine-3-carboxamide
CID 42651418
N-[3-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)phenyl]propanamide
CID 41489286

Frequently Asked Questions

What is the IUPAC name of 1-[(2-chlorophenyl)methyl]-5-oxo-N-[3-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)phenyl]pyrrolidine-3-carboxamide?
The IUPAC name of 1-[(2-chlorophenyl)methyl]-5-oxo-N-[3-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)phenyl]pyrrolidine-3-carboxamide (CID 17417471) is 1-[(2-chlorophenyl)methyl]-5-oxo-N-[3-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)phenyl]pyrrolidine-3-carboxamide.
What is the SMILES notation for 1-[(2-chlorophenyl)methyl]-5-oxo-N-[3-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)phenyl]pyrrolidine-3-carboxamide?
The canonical SMILES for 1-[(2-chlorophenyl)methyl]-5-oxo-N-[3-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)phenyl]pyrrolidine-3-carboxamide is O=C(Nc1cccc(-c2nnc3n2CCCCC3)c1)C1CC(=O)N(Cc2ccccc2Cl)C1.
What is the InChIKey of 1-[(2-chlorophenyl)methyl]-5-oxo-N-[3-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)phenyl]pyrrolidine-3-carboxamide?
The InChIKey is UVWPBQFSEMKAQE-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H26ClN5O2/c26-21-10-4-3-7-18(21)15-30-16-19(14-23(30)32)25(33)27-20-9-6-8-17(13-20)24-29-28-22-11-2-1-5-12-31(22)24/h3-4,6-10,13,19H,1-2,5,11-12,14-16H2,(H,27,33).
What are the key properties of 1-[(2-chlorophenyl)methyl]-5-oxo-N-[3-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)phenyl]pyrrolidine-3-carboxamide?
1-[(2-chlorophenyl)methyl]-5-oxo-N-[3-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)phenyl]pyrrolidine-3-carboxamide has a molecular weight of 463.97 g/mol, XLogP of 4.31, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2-chlorophenyl)methyl]-5-oxo-N-[3-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)phenyl]pyrrolidine-3-carboxamide is sourced from PubChem (CID 17417471), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).