1-benzyl-1,2,4-triazole-3-carboxamide;5-methyl-8-pyrrolidin-1-yl-2,3-dihydropyrido[4,3-b][1,4]oxazepin-4-one

C23H27N7O3 — CID 168952282

IUPAC1-benzyl-1,2,4-triazole-3-carboxamide;5-methyl-8-pyrrolidin-1-yl-2,3-dihydropyrido[4,3-b][1,4]oxazepin-4-one
SMILESCN1C(=O)CCOc2cc(N3CCCC3)ncc21.NC(=O)c1ncn(Cc2ccccc2)n1
InChIInChI=1S/C13H17N3O2.C10H10N4O/c1-15-10-9-14-12(16-5-2-3-6-16)8-11(10)18-7-4-13(15)17;11-9(15)10-12-7-14(13-10)6-8-4-2-1-3-5-8/h8-9H,2-7H2,1H3;1-5,7H,6H2,(H2,11,15)
InChIKeyIXFGDNBGFJPSNT-UHFFFAOYSA-N
MW449.52 g/mol
LogP1.85
Rot. Bonds4

About 1-benzyl-1,2,4-triazole-3-carboxamide;5-methyl-8-pyrrolidin-1-yl-2,3-dihydropyrido[4,3-b][1,4]oxazepin-4-one

1-benzyl-1,2,4-triazole-3-carboxamide;5-methyl-8-pyrrolidin-1-yl-2,3-dihydropyrido[4,3-b][1,4]oxazepin-4-one (PubChem CID 168952282) has the molecular formula C23H27N7O3 and a molecular weight of 449.52 g/mol. Its IUPAC name is 1-benzyl-1,2,4-triazole-3-carboxamide;5-methyl-8-pyrrolidin-1-yl-2,3-dihydropyrido[4,3-b][1,4]oxazepin-4-one.

Molecular Properties

Compound Name1-benzyl-1,2,4-triazole-3-carboxamide;5-methyl-8-pyrrolidin-1-yl-2,3-dihydropyrido[4,3-b][1,4]oxazepin-4-one
PubChem CID168952282
Molecular FormulaC23H27N7O3
Molecular Weight449.52 g/mol
Exact Mass449.22
IUPAC Name1-benzyl-1,2,4-triazole-3-carboxamide;5-methyl-8-pyrrolidin-1-yl-2,3-dihydropyrido[4,3-b][1,4]oxazepin-4-one
SMILESCN1C(=O)CCOc2cc(N3CCCC3)ncc21.NC(=O)c1ncn(Cc2ccccc2)n1
InChIInChI=1S/C13H17N3O2.C10H10N4O/c1-15-10-9-14-12(16-5-2-3-6-16)8-11(10)18-7-4-13(15)17;11-9(15)10-12-7-14(13-10)6-8-4-2-1-3-5-8/h8-9H,2-7H2,1H3;1-5,7H,6H2,(H2,11,15)
InChIKeyIXFGDNBGFJPSNT-UHFFFAOYSA-N
XLogP1.85
TPSA119.47 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500449.52
LogP ≤ 51.85
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Related Compounds

1-benzyl-1,2,4-triazole-3-carboxamide;5-methyl-8-(2-pyrrolidin-1-ylethylamino)-2,3-dihydropyrido[4,3-b][1,4]thiazepin-4-one
CID 168952303
1-benzyl-1,2,4-triazole-3-carboxamide;5-methyl-7-(4-quinolin-6-yloxybut-1-ynyl)-2,3-dihydro-1,5-benzoxazepin-4-one
CID 153359936
1-benzyl-1,2,4-triazole-3-carboxamide;2-(2,2-difluorocyclopropyl)-4-methyl-7,8-dihydro-6H-pyrazolo[1,5-a][1,3]diazepin-5-one
CID 145225512
1-[(2,6-dimethylphenyl)methyl]-1,2,4-triazole-3-carboxamide;7-(3-hydroxy-3-methylbut-1-ynyl)-5-methyl-2,3-dihydro-1,5-benzoxazepin-4-one
CID 153359960
1-[(2-cyanophenyl)methyl]-1,2,4-triazole-3-carboxamide;5-methyl-7-pyrrolidin-1-yl-2,3-dihydro-1,5-benzothiazepin-4-one
CID 168951845
1-benzyl-N-[(3R)-5-methyl-4-oxo-7-pyrrolidin-1-yl-2,3-dihydro-1,5-benzothiazepin-3-yl]-1,2,4-triazole-3-carboxamide
CID 168952003
1-(methoxymethyl)-1-methyl-3H-furo[3,4-c]pyridine-6-carboxamide;5-methyl-2,3-dihydro-1,5-benzoxazepin-4-one
CID 145408034
5-benzyl-1H-1,2,4-triazole-3-carboxamide;7-[(Z)-2-chloro-3-hydroxy-3-methylbut-1-enyl]-5-methyl-2,3-dihydro-1,5-benzoxazepin-4-one
CID 153360138
1,1-dimethyl-3H-furo[3,4-c]pyridine-6-carboxamide;ethane;5-methyl-2,3-dihydro-1,5-benzoxazepin-4-one
CID 145225456
6-[2-(1-benzyl-1,2,4-triazol-3-yl)-2-oxoethyl]-2-cyclopropyl-4-methyl-6,7,8,9-tetrahydropyrazolo[1,5-a][1,3]diazocin-5-one
CID 160980101
methyl 1-benzyl-1,2,4-triazole-3-carboxylate
CID 67023628
1-benzyl-N-[(3S)-5-methyl-4-oxo-7-prop-1-en-2-yl-2,3-dihydro-1,5-benzoxazepin-3-yl]-1,2,4-triazole-3-carboxamide
CID 155678119

Frequently Asked Questions

What is the IUPAC name of 1-benzyl-1,2,4-triazole-3-carboxamide;5-methyl-8-pyrrolidin-1-yl-2,3-dihydropyrido[4,3-b][1,4]oxazepin-4-one?
The IUPAC name of 1-benzyl-1,2,4-triazole-3-carboxamide;5-methyl-8-pyrrolidin-1-yl-2,3-dihydropyrido[4,3-b][1,4]oxazepin-4-one (CID 168952282) is 1-benzyl-1,2,4-triazole-3-carboxamide;5-methyl-8-pyrrolidin-1-yl-2,3-dihydropyrido[4,3-b][1,4]oxazepin-4-one.
What is the SMILES notation for 1-benzyl-1,2,4-triazole-3-carboxamide;5-methyl-8-pyrrolidin-1-yl-2,3-dihydropyrido[4,3-b][1,4]oxazepin-4-one?
The canonical SMILES for 1-benzyl-1,2,4-triazole-3-carboxamide;5-methyl-8-pyrrolidin-1-yl-2,3-dihydropyrido[4,3-b][1,4]oxazepin-4-one is CN1C(=O)CCOc2cc(N3CCCC3)ncc21.NC(=O)c1ncn(Cc2ccccc2)n1.
What is the InChIKey of 1-benzyl-1,2,4-triazole-3-carboxamide;5-methyl-8-pyrrolidin-1-yl-2,3-dihydropyrido[4,3-b][1,4]oxazepin-4-one?
The InChIKey is IXFGDNBGFJPSNT-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17N3O2.C10H10N4O/c1-15-10-9-14-12(16-5-2-3-6-16)8-11(10)18-7-4-13(15)17;11-9(15)10-12-7-14(13-10)6-8-4-2-1-3-5-8/h8-9H,2-7H2,1H3;1-5,7H,6H2,(H2,11,15).
What are the key properties of 1-benzyl-1,2,4-triazole-3-carboxamide;5-methyl-8-pyrrolidin-1-yl-2,3-dihydropyrido[4,3-b][1,4]oxazepin-4-one?
1-benzyl-1,2,4-triazole-3-carboxamide;5-methyl-8-pyrrolidin-1-yl-2,3-dihydropyrido[4,3-b][1,4]oxazepin-4-one has a molecular weight of 449.52 g/mol, XLogP of 1.85, 4 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-benzyl-1,2,4-triazole-3-carboxamide;5-methyl-8-pyrrolidin-1-yl-2,3-dihydropyrido[4,3-b][1,4]oxazepin-4-one is sourced from PubChem (CID 168952282), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).