3-(4,10-dioxo-2,5-dihydrotriazolo[4,5-c][1]benzazepin-7-yl)-N,N-bis(pyridin-2-ylmethyl)propanamide

C25H21N7O3 — CID 15487334

IUPAC3-(4,10-dioxo-2,5-dihydrotriazolo[4,5-c][1]benzazepin-7-yl)-N,N-bis(pyridin-2-ylmethyl)propanamide
SMILESO=C(CCc1ccc2c(=O)c3n[nH]nc3c(=O)[nH]c2c1)N(Cc1ccccn1)Cc1ccccn1
InChIInChI=1S/C25H21N7O3/c33-21(32(14-17-5-1-3-11-26-17)15-18-6-2-4-12-27-18)10-8-16-7-9-19-20(13-16)28-25(35)23-22(24(19)34)29-31-30-23/h1-7,9,11-13H,8,10,14-15H2,(H,28,35)(H,29,30,31)
InChIKeyKZOMEHFEOZSBLI-UHFFFAOYSA-N
MW467.49 g/mol
LogP2.11
Rot. Bonds7

About 3-(4,10-dioxo-2,5-dihydrotriazolo[4,5-c][1]benzazepin-7-yl)-N,N-bis(pyridin-2-ylmethyl)propanamide

3-(4,10-dioxo-2,5-dihydrotriazolo[4,5-c][1]benzazepin-7-yl)-N,N-bis(pyridin-2-ylmethyl)propanamide (PubChem CID 15487334) has the molecular formula C25H21N7O3 and a molecular weight of 467.49 g/mol. Its IUPAC name is 3-(4,10-dioxo-2,5-dihydrotriazolo[4,5-c][1]benzazepin-7-yl)-N,N-bis(pyridin-2-ylmethyl)propanamide.

Molecular Properties

Compound Name3-(4,10-dioxo-2,5-dihydrotriazolo[4,5-c][1]benzazepin-7-yl)-N,N-bis(pyridin-2-ylmethyl)propanamide
PubChem CID15487334
Molecular FormulaC25H21N7O3
Molecular Weight467.49 g/mol
Exact Mass467.17
IUPAC Name3-(4,10-dioxo-2,5-dihydrotriazolo[4,5-c][1]benzazepin-7-yl)-N,N-bis(pyridin-2-ylmethyl)propanamide
SMILESO=C(CCc1ccc2c(=O)c3n[nH]nc3c(=O)[nH]c2c1)N(Cc1ccccn1)Cc1ccccn1
InChIInChI=1S/C25H21N7O3/c33-21(32(14-17-5-1-3-11-26-17)15-18-6-2-4-12-27-18)10-8-16-7-9-19-20(13-16)28-25(35)23-22(24(19)34)29-31-30-23/h1-7,9,11-13H,8,10,14-15H2,(H,28,35)(H,29,30,31)
InChIKeyKZOMEHFEOZSBLI-UHFFFAOYSA-N
XLogP2.11
TPSA137.59 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500467.49
LogP ≤ 52.11
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Related Compounds

Indole-based 7-membered lactam, 23a
CID 44143558
Indole-based 7-membered lactam, 25a
CID 44143560
Indole-based 7-membered lactam, 25d
CID 44143561
N-[2-(cyclobutylmethylcarbamoyl)-3-pyridinyl]quinoline-4-carboxamide
CID 11610189
1,2-Dimethyl-5-phenyl-N-(3-(4-(quinolin-8-yl)piperazin-1-yl)propyl)-1H-pyrrole-3-carboxamide
CID 49863695
2-Methyl-5-phenyl-1-propyl-N-(3-(4-(quinolin-8-yl)piperazin-1-yl)propyl)-1H-pyrrole-3-carboxamide
CID 49863794
(4R,5R)-4,5-dimethyl-1-oxo-N-pyridin-3-yl-2,3,4,5-tetrahydro-[1,4]diazepino[1,2-a]indole-8-carboxamide
CID 57394160
1-oxo-N-pyridin-3-ylspiro[3,5-dihydro-2H-[1,4]diazepino[1,2-a]indole-4,1'-cyclopropane]-8-carboxamide
CID 57394161
1-oxo-N-quinolin-3-yl-2,3,4,5-tetrahydro-[1,4]diazepino[1,2-a]indole-8-carboxamide
CID 57397732
5-methyl-1-oxo-N-pyridin-3-yl-2,3,4,5-tetrahydro-[1,4]diazepino[1,2-a]indole-8-carboxamide
CID 57401161
2-[4-(piperidin-1-ylmethyl)triazol-1-yl]-N-[7-(4-pyridin-3-yltriazol-1-yl)heptyl]benzamide
CID 155534180
2-[4-[(4-methylpiperazin-1-yl)methyl]triazol-1-yl]-N-[7-(4-pyridin-3-yltriazol-1-yl)heptyl]benzamide
CID 155547807

Frequently Asked Questions

What is the IUPAC name of 3-(4,10-dioxo-2,5-dihydrotriazolo[4,5-c][1]benzazepin-7-yl)-N,N-bis(pyridin-2-ylmethyl)propanamide?
The IUPAC name of 3-(4,10-dioxo-2,5-dihydrotriazolo[4,5-c][1]benzazepin-7-yl)-N,N-bis(pyridin-2-ylmethyl)propanamide (CID 15487334) is 3-(4,10-dioxo-2,5-dihydrotriazolo[4,5-c][1]benzazepin-7-yl)-N,N-bis(pyridin-2-ylmethyl)propanamide.
What is the SMILES notation for 3-(4,10-dioxo-2,5-dihydrotriazolo[4,5-c][1]benzazepin-7-yl)-N,N-bis(pyridin-2-ylmethyl)propanamide?
The canonical SMILES for 3-(4,10-dioxo-2,5-dihydrotriazolo[4,5-c][1]benzazepin-7-yl)-N,N-bis(pyridin-2-ylmethyl)propanamide is O=C(CCc1ccc2c(=O)c3n[nH]nc3c(=O)[nH]c2c1)N(Cc1ccccn1)Cc1ccccn1.
What is the InChIKey of 3-(4,10-dioxo-2,5-dihydrotriazolo[4,5-c][1]benzazepin-7-yl)-N,N-bis(pyridin-2-ylmethyl)propanamide?
The InChIKey is KZOMEHFEOZSBLI-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H21N7O3/c33-21(32(14-17-5-1-3-11-26-17)15-18-6-2-4-12-27-18)10-8-16-7-9-19-20(13-16)28-25(35)23-22(24(19)34)29-31-30-23/h1-7,9,11-13H,8,10,14-15H2,(H,28,35)(H,29,30,31).
What are the key properties of 3-(4,10-dioxo-2,5-dihydrotriazolo[4,5-c][1]benzazepin-7-yl)-N,N-bis(pyridin-2-ylmethyl)propanamide?
3-(4,10-dioxo-2,5-dihydrotriazolo[4,5-c][1]benzazepin-7-yl)-N,N-bis(pyridin-2-ylmethyl)propanamide has a molecular weight of 467.49 g/mol, XLogP of 2.11, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4,10-dioxo-2,5-dihydrotriazolo[4,5-c][1]benzazepin-7-yl)-N,N-bis(pyridin-2-ylmethyl)propanamide is sourced from PubChem (CID 15487334), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).