3-[3-[4-[(4-methylphenyl)methyl]-1,4-diazepan-1-yl]-3-oxopropyl]-1,2,3-benzotriazin-4-one

C23H27N5O2 — CID 30951087

IUPAC3-[3-[4-[(4-methylphenyl)methyl]-1,4-diazepan-1-yl]-3-oxopropyl]-1,2,3-benzotriazin-4-one
SMILESCc1ccc(CN2CCCN(C(=O)CCn3nnc4ccccc4c3=O)CC2)cc1
InChIInChI=1S/C23H27N5O2/c1-18-7-9-19(10-8-18)17-26-12-4-13-27(16-15-26)22(29)11-14-28-23(30)20-5-2-3-6-21(20)24-25-28/h2-3,5-10H,4,11-17H2,1H3
InChIKeyYTEWZRXODNXPAC-UHFFFAOYSA-N
MW405.50 g/mol
LogP2.22
Rot. Bonds5

About 3-[3-[4-[(4-methylphenyl)methyl]-1,4-diazepan-1-yl]-3-oxopropyl]-1,2,3-benzotriazin-4-one

3-[3-[4-[(4-methylphenyl)methyl]-1,4-diazepan-1-yl]-3-oxopropyl]-1,2,3-benzotriazin-4-one (PubChem CID 30951087) has the molecular formula C23H27N5O2 and a molecular weight of 405.50 g/mol. Its IUPAC name is 3-[3-[4-[(4-methylphenyl)methyl]-1,4-diazepan-1-yl]-3-oxopropyl]-1,2,3-benzotriazin-4-one.

Molecular Properties

Compound Name3-[3-[4-[(4-methylphenyl)methyl]-1,4-diazepan-1-yl]-3-oxopropyl]-1,2,3-benzotriazin-4-one
PubChem CID30951087
Molecular FormulaC23H27N5O2
Molecular Weight405.50 g/mol
Exact Mass405.22
IUPAC Name3-[3-[4-[(4-methylphenyl)methyl]-1,4-diazepan-1-yl]-3-oxopropyl]-1,2,3-benzotriazin-4-one
SMILESCc1ccc(CN2CCCN(C(=O)CCn3nnc4ccccc4c3=O)CC2)cc1
InChIInChI=1S/C23H27N5O2/c1-18-7-9-19(10-8-18)17-26-12-4-13-27(16-15-26)22(29)11-14-28-23(30)20-5-2-3-6-21(20)24-25-28/h2-3,5-10H,4,11-17H2,1H3
InChIKeyYTEWZRXODNXPAC-UHFFFAOYSA-N
XLogP2.22
TPSA71.33 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500405.50
LogP ≤ 52.22
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze 3-[3-[4-[(4-methylphenyl)methyl]-1,4-diazepan-1-yl]-3-oxopropyl]-1,2,3-benzotriazin-4-one with MolForge

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Related Compounds

3-[3-oxo-3-[4-(piperidine-1-carbonyl)piperazin-1-yl]propyl]-1,2,3-benzotriazin-4-one
CID 46531598
3-[3-[4-(3-methylbenzoyl)-1,4-diazepan-1-yl]-3-oxopropyl]-1,2,3-benzotriazin-4-one
CID 36632317
3-[3-[4-(2,4-dimethylphenyl)piperazin-1-yl]-3-oxopropyl]-1,2,3-benzotriazin-4-one
CID 52897905
3-[3-[4-[(2,7-dimethylimidazo[1,2-a]pyridin-3-yl)methyl]piperazin-1-yl]-3-oxopropyl]-1,2,3-benzotriazin-4-one
CID 112802213
3-[2-oxo-2-[4-[[4-(trifluoromethyl)phenyl]methyl]piperazin-1-yl]ethyl]-1,2,3-benzotriazin-4-one
CID 26787483
3-[4-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-4-oxobutyl]-1,2,3-benzotriazin-4-one
CID 4595626
3-[6-(azepan-1-yl)-6-oxohexyl]-1,2,3-benzotriazin-4-one
CID 4911322
3-[3-[4-(furan-2-carbonyl)piperazin-1-yl]-3-oxopropyl]-1,2,3-benzotriazin-4-one
CID 23793377
3-[3-(4-benzylsulfonylpiperazin-1-yl)-3-oxopropyl]-1,2,3-benzotriazin-4-one
CID 32649128
3-[3-[3-(methylamino)piperidin-1-yl]-3-oxopropyl]-1,2,3-benzotriazin-4-one
CID 119488410
2-(4-oxo-1,2,3-benzotriazin-3-yl)-N-[[4-(piperidin-1-ylmethyl)phenyl]methyl]acetamide
CID 24516091
N-(1-benzylpiperidin-4-yl)-3-(4-oxo-1,2,3-benzotriazin-3-yl)propanamide
CID 38548825

Frequently Asked Questions

What is the IUPAC name of 3-[3-[4-[(4-methylphenyl)methyl]-1,4-diazepan-1-yl]-3-oxopropyl]-1,2,3-benzotriazin-4-one?
The IUPAC name of 3-[3-[4-[(4-methylphenyl)methyl]-1,4-diazepan-1-yl]-3-oxopropyl]-1,2,3-benzotriazin-4-one (CID 30951087) is 3-[3-[4-[(4-methylphenyl)methyl]-1,4-diazepan-1-yl]-3-oxopropyl]-1,2,3-benzotriazin-4-one.
What is the SMILES notation for 3-[3-[4-[(4-methylphenyl)methyl]-1,4-diazepan-1-yl]-3-oxopropyl]-1,2,3-benzotriazin-4-one?
The canonical SMILES for 3-[3-[4-[(4-methylphenyl)methyl]-1,4-diazepan-1-yl]-3-oxopropyl]-1,2,3-benzotriazin-4-one is Cc1ccc(CN2CCCN(C(=O)CCn3nnc4ccccc4c3=O)CC2)cc1.
What is the InChIKey of 3-[3-[4-[(4-methylphenyl)methyl]-1,4-diazepan-1-yl]-3-oxopropyl]-1,2,3-benzotriazin-4-one?
The InChIKey is YTEWZRXODNXPAC-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H27N5O2/c1-18-7-9-19(10-8-18)17-26-12-4-13-27(16-15-26)22(29)11-14-28-23(30)20-5-2-3-6-21(20)24-25-28/h2-3,5-10H,4,11-17H2,1H3.
What are the key properties of 3-[3-[4-[(4-methylphenyl)methyl]-1,4-diazepan-1-yl]-3-oxopropyl]-1,2,3-benzotriazin-4-one?
3-[3-[4-[(4-methylphenyl)methyl]-1,4-diazepan-1-yl]-3-oxopropyl]-1,2,3-benzotriazin-4-one has a molecular weight of 405.50 g/mol, XLogP of 2.22, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-[4-[(4-methylphenyl)methyl]-1,4-diazepan-1-yl]-3-oxopropyl]-1,2,3-benzotriazin-4-one is sourced from PubChem (CID 30951087), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).