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

C23H25N7O2 — CID 145233995

IUPAC2-[4-[2-[(2Z)-2-(2-iminoethylidene)hydrazinyl]benzoyl]-1,4-diazepan-1-yl]-5-methyl-3H-quinazolin-4-one
SMILES[H]/N=C\C=N/Nc1ccccc1C(=O)N1CCCN(c2nc3cccc(C)c3c(=O)[nH]2)CC1
InChIInChI=1S/C23H25N7O2/c1-16-6-4-9-19-20(16)21(31)27-23(26-19)30-13-5-12-29(14-15-30)22(32)17-7-2-3-8-18(17)28-25-11-10-24/h2-4,6-11,24,28H,5,12-15H2,1H3,(H,26,27,31)/b24-10-,25-11-
InChIKeyDOBLTRKIQAZDMK-OASZVOALSA-N
MW431.50 g/mol
LogP2.63
Rot. Bonds5

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

2-[4-[2-[(2Z)-2-(2-iminoethylidene)hydrazinyl]benzoyl]-1,4-diazepan-1-yl]-5-methyl-3H-quinazolin-4-one (PubChem CID 145233995) has the molecular formula C23H25N7O2 and a molecular weight of 431.50 g/mol. Its IUPAC name is 2-[4-[2-[(2Z)-2-(2-iminoethylidene)hydrazinyl]benzoyl]-1,4-diazepan-1-yl]-5-methyl-3H-quinazolin-4-one.

Molecular Properties

Compound Name2-[4-[2-[(2Z)-2-(2-iminoethylidene)hydrazinyl]benzoyl]-1,4-diazepan-1-yl]-5-methyl-3H-quinazolin-4-one
PubChem CID145233995
Molecular FormulaC23H25N7O2
Molecular Weight431.50 g/mol
Exact Mass431.21
IUPAC Name2-[4-[2-[(2Z)-2-(2-iminoethylidene)hydrazinyl]benzoyl]-1,4-diazepan-1-yl]-5-methyl-3H-quinazolin-4-one
SMILES[H]/N=C\C=N/Nc1ccccc1C(=O)N1CCCN(c2nc3cccc(C)c3c(=O)[nH]2)CC1
InChIInChI=1S/C23H25N7O2/c1-16-6-4-9-19-20(16)21(31)27-23(26-19)30-13-5-12-29(14-15-30)22(32)17-7-2-3-8-18(17)28-25-11-10-24/h2-4,6-11,24,28H,5,12-15H2,1H3,(H,26,27,31)/b24-10-,25-11-
InChIKeyDOBLTRKIQAZDMK-OASZVOALSA-N
XLogP2.63
TPSA117.54 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500431.50
LogP ≤ 52.63
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'}

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Launch Full Analysis

Related Compounds

2-[4-[2-[(2Z)-2-(2-iminoethylidene)hydrazinyl]benzoyl]-5-methyl-1,4-diazepan-1-yl]-5-methyl-3H-quinazolin-4-one
CID 137137580
benzyl 4-[2-[(2Z)-2-(2-iminoethylidene)hydrazinyl]benzoyl]-1,4-diazepane-1-carboxylate;ethane
CID 143688662
[4-(5-chloro-1,3-benzoxazol-2-yl)-1,4-diazepan-1-yl]-[2-[(2Z)-2-(2-iminoethylidene)hydrazinyl]-5-methylphenyl]methanone
CID 145012495
[2-[(2Z)-2-(2-iminoethylidene)hydrazinyl]phenyl]-(2-methylazepan-1-yl)methanone
CID 174180783
[2-[(2Z)-2-(2-iminoethylidene)hydrazinyl]phenyl]-[(3R)-3-[[6-(trifluoromethyl)pyridazin-3-yl]amino]piperidin-1-yl]methanone
CID 134503503
ethane;N-[(Z)-2-iminoethylideneamino]-2,3-dimethylaniline
CID 145229974
2-[4-(cyclopropanecarbonyl)-1,4-diazepan-1-yl]-3H-quinazolin-4-one
CID 137267488
5-methyl-2-[5-methyl-4-[5-methyl-2-(triazol-2-yl)benzoyl]-1,4-diazepan-1-yl]-3H-quinazolin-4-one
CID 137137554
1-[4-(1H-benzimidazol-2-yl)-1,4-diazepan-1-yl]prop-2-en-1-one
CID 126816820
S-[(3R,6R)-1-[2-[(2Z)-2-(2-iminoethylidene)hydrazinyl]benzoyl]-6-methylpiperidin-3-yl] ethanethioate
CID 172933001
[4-(1H-benzimidazol-2-yl)piperazin-1-yl]-(2-iodophenyl)methanone
CID 133282698
(2-methyl-5-nitrophenyl)-[4-(6-nitro-1H-benzimidazol-2-yl)-1,4-diazepan-1-yl]methanone
CID 75456718

Frequently Asked Questions

What is the IUPAC name of 2-[4-[2-[(2Z)-2-(2-iminoethylidene)hydrazinyl]benzoyl]-1,4-diazepan-1-yl]-5-methyl-3H-quinazolin-4-one?
The IUPAC name of 2-[4-[2-[(2Z)-2-(2-iminoethylidene)hydrazinyl]benzoyl]-1,4-diazepan-1-yl]-5-methyl-3H-quinazolin-4-one (CID 145233995) is 2-[4-[2-[(2Z)-2-(2-iminoethylidene)hydrazinyl]benzoyl]-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]-1,4-diazepan-1-yl]-5-methyl-3H-quinazolin-4-one?
The canonical SMILES for 2-[4-[2-[(2Z)-2-(2-iminoethylidene)hydrazinyl]benzoyl]-1,4-diazepan-1-yl]-5-methyl-3H-quinazolin-4-one is [H]/N=C\C=N/Nc1ccccc1C(=O)N1CCCN(c2nc3cccc(C)c3c(=O)[nH]2)CC1.
What is the InChIKey of 2-[4-[2-[(2Z)-2-(2-iminoethylidene)hydrazinyl]benzoyl]-1,4-diazepan-1-yl]-5-methyl-3H-quinazolin-4-one?
The InChIKey is DOBLTRKIQAZDMK-OASZVOALSA-N. The full InChI is InChI=1S/C23H25N7O2/c1-16-6-4-9-19-20(16)21(31)27-23(26-19)30-13-5-12-29(14-15-30)22(32)17-7-2-3-8-18(17)28-25-11-10-24/h2-4,6-11,24,28H,5,12-15H2,1H3,(H,26,27,31)/b24-10-,25-11-.
What are the key properties of 2-[4-[2-[(2Z)-2-(2-iminoethylidene)hydrazinyl]benzoyl]-1,4-diazepan-1-yl]-5-methyl-3H-quinazolin-4-one?
2-[4-[2-[(2Z)-2-(2-iminoethylidene)hydrazinyl]benzoyl]-1,4-diazepan-1-yl]-5-methyl-3H-quinazolin-4-one has a molecular weight of 431.50 g/mol, XLogP of 2.63, 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]-1,4-diazepan-1-yl]-5-methyl-3H-quinazolin-4-one is sourced from PubChem (CID 145233995), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).