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

C23H25N5O3 — CID 36632317

IUPAC3-[3-[4-(3-methylbenzoyl)-1,4-diazepan-1-yl]-3-oxopropyl]-1,2,3-benzotriazin-4-one
SMILESCc1cccc(C(=O)N2CCCN(C(=O)CCn3nnc4ccccc4c3=O)CC2)c1
InChIInChI=1S/C23H25N5O3/c1-17-6-4-7-18(16-17)22(30)27-12-5-11-26(14-15-27)21(29)10-13-28-23(31)19-8-2-3-9-20(19)24-25-28/h2-4,6-9,16H,5,10-15H2,1H3
InChIKeyOLDILBFNTWZIJB-UHFFFAOYSA-N
MW419.49 g/mol
LogP1.86
Rot. Bonds4

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

3-[3-[4-(3-methylbenzoyl)-1,4-diazepan-1-yl]-3-oxopropyl]-1,2,3-benzotriazin-4-one (PubChem CID 36632317) has the molecular formula C23H25N5O3 and a molecular weight of 419.49 g/mol. Its IUPAC name is 3-[3-[4-(3-methylbenzoyl)-1,4-diazepan-1-yl]-3-oxopropyl]-1,2,3-benzotriazin-4-one.

Molecular Properties

Compound Name3-[3-[4-(3-methylbenzoyl)-1,4-diazepan-1-yl]-3-oxopropyl]-1,2,3-benzotriazin-4-one
PubChem CID36632317
Molecular FormulaC23H25N5O3
Molecular Weight419.49 g/mol
Exact Mass419.20
IUPAC Name3-[3-[4-(3-methylbenzoyl)-1,4-diazepan-1-yl]-3-oxopropyl]-1,2,3-benzotriazin-4-one
SMILESCc1cccc(C(=O)N2CCCN(C(=O)CCn3nnc4ccccc4c3=O)CC2)c1
InChIInChI=1S/C23H25N5O3/c1-17-6-4-7-18(16-17)22(30)27-12-5-11-26(14-15-27)21(29)10-13-28-23(31)19-8-2-3-9-20(19)24-25-28/h2-4,6-9,16H,5,10-15H2,1H3
InChIKeyOLDILBFNTWZIJB-UHFFFAOYSA-N
XLogP1.86
TPSA88.40 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500419.49
LogP ≤ 51.86
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze 3-[3-[4-(3-methylbenzoyl)-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-[(4-methylphenyl)methyl]-1,4-diazepan-1-yl]-3-oxopropyl]-1,2,3-benzotriazin-4-one
CID 30951087
3-[3-[4-(2,4-dimethylphenyl)piperazin-1-yl]-3-oxopropyl]-1,2,3-benzotriazin-4-one
CID 52897905
3-[3-[4-(furan-2-carbonyl)piperazin-1-yl]-3-oxopropyl]-1,2,3-benzotriazin-4-one
CID 23793377
3-[6-(azepan-1-yl)-6-oxohexyl]-1,2,3-benzotriazin-4-one
CID 4911322
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-[3-[3-(methylamino)piperidin-1-yl]-3-oxopropyl]-1,2,3-benzotriazin-4-one
CID 119488410
4-(methylamino)-1-[4-(3-methylbenzoyl)-1,4-diazepan-1-yl]butan-1-one
CID 119710618
3-[3-(4-benzylsulfonylpiperazin-1-yl)-3-oxopropyl]-1,2,3-benzotriazin-4-one
CID 32649128
3-[2-(4-acetylpiperazin-1-yl)-2-oxoethyl]-1,2,3-benzotriazin-4-one
CID 30896765
3-[6-[4-(2,3-dimethylphenyl)piperazin-1-yl]-6-oxohexyl]-1,2,3-benzotriazin-4-one
CID 4900680
3-[3-[4-(3,4-dichlorobenzoyl)piperidin-1-yl]-3-oxopropyl]-1,2,3-benzotriazin-4-one
CID 55955876

Frequently Asked Questions

What is the IUPAC name of 3-[3-[4-(3-methylbenzoyl)-1,4-diazepan-1-yl]-3-oxopropyl]-1,2,3-benzotriazin-4-one?
The IUPAC name of 3-[3-[4-(3-methylbenzoyl)-1,4-diazepan-1-yl]-3-oxopropyl]-1,2,3-benzotriazin-4-one (CID 36632317) is 3-[3-[4-(3-methylbenzoyl)-1,4-diazepan-1-yl]-3-oxopropyl]-1,2,3-benzotriazin-4-one.
What is the SMILES notation for 3-[3-[4-(3-methylbenzoyl)-1,4-diazepan-1-yl]-3-oxopropyl]-1,2,3-benzotriazin-4-one?
The canonical SMILES for 3-[3-[4-(3-methylbenzoyl)-1,4-diazepan-1-yl]-3-oxopropyl]-1,2,3-benzotriazin-4-one is Cc1cccc(C(=O)N2CCCN(C(=O)CCn3nnc4ccccc4c3=O)CC2)c1.
What is the InChIKey of 3-[3-[4-(3-methylbenzoyl)-1,4-diazepan-1-yl]-3-oxopropyl]-1,2,3-benzotriazin-4-one?
The InChIKey is OLDILBFNTWZIJB-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H25N5O3/c1-17-6-4-7-18(16-17)22(30)27-12-5-11-26(14-15-27)21(29)10-13-28-23(31)19-8-2-3-9-20(19)24-25-28/h2-4,6-9,16H,5,10-15H2,1H3.
What are the key properties of 3-[3-[4-(3-methylbenzoyl)-1,4-diazepan-1-yl]-3-oxopropyl]-1,2,3-benzotriazin-4-one?
3-[3-[4-(3-methylbenzoyl)-1,4-diazepan-1-yl]-3-oxopropyl]-1,2,3-benzotriazin-4-one has a molecular weight of 419.49 g/mol, XLogP of 1.86, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-[4-(3-methylbenzoyl)-1,4-diazepan-1-yl]-3-oxopropyl]-1,2,3-benzotriazin-4-one is sourced from PubChem (CID 36632317), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).