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

C25H27N5O2 — CID 25467480

IUPAC3-[(2-oxopyrrolidin-1-yl)methyl]-N-[4-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)phenyl]benzamide
SMILESO=C(Nc1ccc(-c2nnc3n2CCCCC3)cc1)c1cccc(CN2CCCC2=O)c1
InChIInChI=1S/C25H27N5O2/c31-23-9-5-14-29(23)17-18-6-4-7-20(16-18)25(32)26-21-12-10-19(11-13-21)24-28-27-22-8-2-1-3-15-30(22)24/h4,6-7,10-13,16H,1-3,5,8-9,14-15,17H2,(H,26,32)
InChIKeyNTISFBVWWALIDY-UHFFFAOYSA-N
MW429.52 g/mol
LogP4.05
Rot. Bonds5

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

3-[(2-oxopyrrolidin-1-yl)methyl]-N-[4-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)phenyl]benzamide (PubChem CID 25467480) has the molecular formula C25H27N5O2 and a molecular weight of 429.52 g/mol. Its IUPAC name is 3-[(2-oxopyrrolidin-1-yl)methyl]-N-[4-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)phenyl]benzamide.

Molecular Properties

Compound Name3-[(2-oxopyrrolidin-1-yl)methyl]-N-[4-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)phenyl]benzamide
PubChem CID25467480
Molecular FormulaC25H27N5O2
Molecular Weight429.52 g/mol
Exact Mass429.22
IUPAC Name3-[(2-oxopyrrolidin-1-yl)methyl]-N-[4-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)phenyl]benzamide
SMILESO=C(Nc1ccc(-c2nnc3n2CCCCC3)cc1)c1cccc(CN2CCCC2=O)c1
InChIInChI=1S/C25H27N5O2/c31-23-9-5-14-29(23)17-18-6-4-7-20(16-18)25(32)26-21-12-10-19(11-13-21)24-28-27-22-8-2-1-3-15-30(22)24/h4,6-7,10-13,16H,1-3,5,8-9,14-15,17H2,(H,26,32)
InChIKeyNTISFBVWWALIDY-UHFFFAOYSA-N
XLogP4.05
TPSA80.12 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500429.52
LogP ≤ 54.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-[(2-oxopyrrolidin-1-yl)methyl]-N-[4-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)phenyl]benzamide?
The IUPAC name of 3-[(2-oxopyrrolidin-1-yl)methyl]-N-[4-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)phenyl]benzamide (CID 25467480) is 3-[(2-oxopyrrolidin-1-yl)methyl]-N-[4-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)phenyl]benzamide.
What is the SMILES notation for 3-[(2-oxopyrrolidin-1-yl)methyl]-N-[4-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)phenyl]benzamide?
The canonical SMILES for 3-[(2-oxopyrrolidin-1-yl)methyl]-N-[4-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)phenyl]benzamide is O=C(Nc1ccc(-c2nnc3n2CCCCC3)cc1)c1cccc(CN2CCCC2=O)c1.
What is the InChIKey of 3-[(2-oxopyrrolidin-1-yl)methyl]-N-[4-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)phenyl]benzamide?
The InChIKey is NTISFBVWWALIDY-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H27N5O2/c31-23-9-5-14-29(23)17-18-6-4-7-20(16-18)25(32)26-21-12-10-19(11-13-21)24-28-27-22-8-2-1-3-15-30(22)24/h4,6-7,10-13,16H,1-3,5,8-9,14-15,17H2,(H,26,32).
What are the key properties of 3-[(2-oxopyrrolidin-1-yl)methyl]-N-[4-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)phenyl]benzamide?
3-[(2-oxopyrrolidin-1-yl)methyl]-N-[4-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)phenyl]benzamide has a molecular weight of 429.52 g/mol, XLogP of 4.05, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(2-oxopyrrolidin-1-yl)methyl]-N-[4-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)phenyl]benzamide is sourced from PubChem (CID 25467480), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).