2-[4-[2-[(2Z)-2-(2-iminoethylidene)hydrazinyl]benzoyl]-5-methyl-1,4-diazepan-1-yl]-5-methyl-3H-quinazolin-4-one

C24H27N7O2 — CID 137137580

IUPAC2-[4-[2-[(2Z)-2-(2-iminoethylidene)hydrazinyl]benzoyl]-5-methyl-1,4-diazepan-1-yl]-5-methyl-3H-quinazolin-4-one
SMILES[H]/N=C/C=N\Nc1ccccc1C(=O)N1CCN(c2nc3cccc(C)c3c(=O)[nH]2)CCC1C
InChIInChI=1S/C24H27N7O2/c1-16-6-5-9-20-21(16)22(32)28-24(27-20)30-13-10-17(2)31(15-14-30)23(33)18-7-3-4-8-19(18)29-26-12-11-25/h3-9,11-12,17,25,29H,10,13-15H2,1-2H3,(H,27,28,32)/b25-11+,26-12-
InChIKeyZHPPKXDIXSYQNR-OEKTYVHZSA-N
MW445.53 g/mol
LogP3.02
Rot. Bonds5

About 2-[4-[2-[(2Z)-2-(2-iminoethylidene)hydrazinyl]benzoyl]-5-methyl-1,4-diazepan-1-yl]-5-methyl-3H-quinazolin-4-one

2-[4-[2-[(2Z)-2-(2-iminoethylidene)hydrazinyl]benzoyl]-5-methyl-1,4-diazepan-1-yl]-5-methyl-3H-quinazolin-4-one (PubChem CID 137137580) has the molecular formula C24H27N7O2 and a molecular weight of 445.53 g/mol. Its IUPAC name is 2-[4-[2-[(2Z)-2-(2-iminoethylidene)hydrazinyl]benzoyl]-5-methyl-1,4-diazepan-1-yl]-5-methyl-3H-quinazolin-4-one.

Molecular Properties

Compound Name2-[4-[2-[(2Z)-2-(2-iminoethylidene)hydrazinyl]benzoyl]-5-methyl-1,4-diazepan-1-yl]-5-methyl-3H-quinazolin-4-one
PubChem CID137137580
Molecular FormulaC24H27N7O2
Molecular Weight445.53 g/mol
Exact Mass445.22
IUPAC Name2-[4-[2-[(2Z)-2-(2-iminoethylidene)hydrazinyl]benzoyl]-5-methyl-1,4-diazepan-1-yl]-5-methyl-3H-quinazolin-4-one
SMILES[H]/N=C/C=N\Nc1ccccc1C(=O)N1CCN(c2nc3cccc(C)c3c(=O)[nH]2)CCC1C
InChIInChI=1S/C24H27N7O2/c1-16-6-5-9-20-21(16)22(32)28-24(27-20)30-13-10-17(2)31(15-14-30)23(33)18-7-3-4-8-19(18)29-26-12-11-25/h3-9,11-12,17,25,29H,10,13-15H2,1-2H3,(H,27,28,32)/b25-11+,26-12-
InChIKeyZHPPKXDIXSYQNR-OEKTYVHZSA-N
XLogP3.02
TPSA117.54 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500445.53
LogP ≤ 53.02
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze 2-[4-[2-[(2Z)-2-(2-iminoethylidene)hydrazinyl]benzoyl]-5-methyl-1,4-diazepan-1-yl]-5-methyl-3H-quinazolin-4-one with MolForge

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Launch Full Analysis

Related Compounds

N-cyclopentyl-2-methyl-N-[(4-oxo-3H-quinazolin-2-yl)methyl]benzamide
CID 135417630
1-Cyclopentyl-1-(4-oxo-3,4-dihydro-quinazolin-2-ylmethyl)-3-m-tolyl-urea
CID 135417689
3-butyl-N-methyl-4-oxo-N-[(4-oxo-3H-quinazolin-2-yl)methyl]phthalazine-1-carboxamide
CID 135690358
N-butyl-3-methyl-4-oxo-N-[(4-oxo-3H-quinazolin-2-yl)methyl]phthalazine-1-carboxamide
CID 135599214
3-benzyl-2-[N'-(1-ethyl-propylidene)-hydrazino]-3h-quinazolin-4-one
CID 76333851
N-ethyl-4-oxo-N-[(4-oxo-3H-quinazolin-2-yl)methyl]-3-pentylphthalazine-1-carboxamide
CID 135932294
1-[(4-oxo-3H-quinazolin-2-yl)methyl]-3-[(1S)-1-phenylethyl]urea
CID 136249351
N-carbamoyl-2-[methyl-[(4-oxo-3H-quinazolin-2-yl)methyl]amino]-2-phenylacetamide
CID 135600517
2-[ethyl-[(4-oxo-3H-quinazolin-2-yl)methyl]amino]-N-(1,2,3,4-tetrahydronaphthalen-1-yl)acetamide
CID 135616531
3-benzyl-2-[(2E)-2-pentan-2-ylidenehydrazinyl]quinazolin-4-one
CID 76315698
3-benzyl-2-[(2E)-2-butan-2-ylidenehydrazinyl]quinazolin-4-one
CID 76319381
3-benzyl-2-[(2E)-2-[(2-methylphenyl)methylidene]hydrazinyl]quinazolin-4-one
CID 76326569

Frequently Asked Questions

What is the IUPAC name of 2-[4-[2-[(2Z)-2-(2-iminoethylidene)hydrazinyl]benzoyl]-5-methyl-1,4-diazepan-1-yl]-5-methyl-3H-quinazolin-4-one?
The IUPAC name of 2-[4-[2-[(2Z)-2-(2-iminoethylidene)hydrazinyl]benzoyl]-5-methyl-1,4-diazepan-1-yl]-5-methyl-3H-quinazolin-4-one (CID 137137580) is 2-[4-[2-[(2Z)-2-(2-iminoethylidene)hydrazinyl]benzoyl]-5-methyl-1,4-diazepan-1-yl]-5-methyl-3H-quinazolin-4-one.
What is the SMILES notation for 2-[4-[2-[(2Z)-2-(2-iminoethylidene)hydrazinyl]benzoyl]-5-methyl-1,4-diazepan-1-yl]-5-methyl-3H-quinazolin-4-one?
The canonical SMILES for 2-[4-[2-[(2Z)-2-(2-iminoethylidene)hydrazinyl]benzoyl]-5-methyl-1,4-diazepan-1-yl]-5-methyl-3H-quinazolin-4-one is [H]/N=C/C=N\Nc1ccccc1C(=O)N1CCN(c2nc3cccc(C)c3c(=O)[nH]2)CCC1C.
What is the InChIKey of 2-[4-[2-[(2Z)-2-(2-iminoethylidene)hydrazinyl]benzoyl]-5-methyl-1,4-diazepan-1-yl]-5-methyl-3H-quinazolin-4-one?
The InChIKey is ZHPPKXDIXSYQNR-OEKTYVHZSA-N. The full InChI is InChI=1S/C24H27N7O2/c1-16-6-5-9-20-21(16)22(32)28-24(27-20)30-13-10-17(2)31(15-14-30)23(33)18-7-3-4-8-19(18)29-26-12-11-25/h3-9,11-12,17,25,29H,10,13-15H2,1-2H3,(H,27,28,32)/b25-11+,26-12-.
What are the key properties of 2-[4-[2-[(2Z)-2-(2-iminoethylidene)hydrazinyl]benzoyl]-5-methyl-1,4-diazepan-1-yl]-5-methyl-3H-quinazolin-4-one?
2-[4-[2-[(2Z)-2-(2-iminoethylidene)hydrazinyl]benzoyl]-5-methyl-1,4-diazepan-1-yl]-5-methyl-3H-quinazolin-4-one has a molecular weight of 445.53 g/mol, XLogP of 3.02, 5 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[2-[(2Z)-2-(2-iminoethylidene)hydrazinyl]benzoyl]-5-methyl-1,4-diazepan-1-yl]-5-methyl-3H-quinazolin-4-one is sourced from PubChem (CID 137137580), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).