1-(cyclopropanecarbonyl)-2-(2,4-dichlorophenyl)-7-(piperazine-1-carbonyl)-3,5-dihydro-2H-1,5-benzodiazepin-4-one

C24H24Cl2N4O3 — CID 23852258

IUPAC1-(cyclopropanecarbonyl)-2-(2,4-dichlorophenyl)-7-(piperazine-1-carbonyl)-3,5-dihydro-2H-1,5-benzodiazepin-4-one
SMILESO=C1CC(c2ccc(Cl)cc2Cl)N(C(=O)C2CC2)c2ccc(C(=O)N3CCNCC3)cc2N1
InChIInChI=1S/C24H24Cl2N4O3/c25-16-4-5-17(18(26)12-16)21-13-22(31)28-19-11-15(23(32)29-9-7-27-8-10-29)3-6-20(19)30(21)24(33)14-1-2-14/h3-6,11-12,14,21,27H,1-2,7-10,13H2,(H,28,31)
InChIKeyYIXXAIIYXNBIND-UHFFFAOYSA-N
MW487.39 g/mol
LogP3.87
Rot. Bonds3

About 1-(cyclopropanecarbonyl)-2-(2,4-dichlorophenyl)-7-(piperazine-1-carbonyl)-3,5-dihydro-2H-1,5-benzodiazepin-4-one

1-(cyclopropanecarbonyl)-2-(2,4-dichlorophenyl)-7-(piperazine-1-carbonyl)-3,5-dihydro-2H-1,5-benzodiazepin-4-one (PubChem CID 23852258) has the molecular formula C24H24Cl2N4O3 and a molecular weight of 487.39 g/mol. Its IUPAC name is 1-(cyclopropanecarbonyl)-2-(2,4-dichlorophenyl)-7-(piperazine-1-carbonyl)-3,5-dihydro-2H-1,5-benzodiazepin-4-one.

Molecular Properties

Compound Name1-(cyclopropanecarbonyl)-2-(2,4-dichlorophenyl)-7-(piperazine-1-carbonyl)-3,5-dihydro-2H-1,5-benzodiazepin-4-one
PubChem CID23852258
Molecular FormulaC24H24Cl2N4O3
Molecular Weight487.39 g/mol
Exact Mass486.12
IUPAC Name1-(cyclopropanecarbonyl)-2-(2,4-dichlorophenyl)-7-(piperazine-1-carbonyl)-3,5-dihydro-2H-1,5-benzodiazepin-4-one
SMILESO=C1CC(c2ccc(Cl)cc2Cl)N(C(=O)C2CC2)c2ccc(C(=O)N3CCNCC3)cc2N1
InChIInChI=1S/C24H24Cl2N4O3/c25-16-4-5-17(18(26)12-16)21-13-22(31)28-19-11-15(23(32)29-9-7-27-8-10-29)3-6-20(19)30(21)24(33)14-1-2-14/h3-6,11-12,14,21,27H,1-2,7-10,13H2,(H,28,31)
InChIKeyYIXXAIIYXNBIND-UHFFFAOYSA-N
XLogP3.87
TPSA81.75 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500487.39
LogP ≤ 53.87
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

7-(1,4-diazepane-1-carbonyl)-2-(2,4-dichlorophenyl)-1-(2-methoxyacetyl)-3,5-dihydro-2H-1,5-benzodiazepin-4-one
CID 23766365
7-(1,4-diazepane-1-carbonyl)-2-(2,4-dichlorophenyl)-1-(3,3-dimethylbutanoyl)-3,5-dihydro-2H-1,5-benzodiazepin-4-one
CID 23996433
1-(cyclohexanecarbonyl)-7-(1,4-diazepane-1-carbonyl)-2-(4-methylphenyl)-3,5-dihydro-2H-1,5-benzodiazepin-4-one
CID 23885171
7-(1,4-diazepane-1-carbonyl)-2-phenyl-1-(2-phenylacetyl)-3,5-dihydro-2H-1,5-benzodiazepin-4-one
CID 23903668
7-(1,4-diazepane-1-carbonyl)-1-(3-fluorobenzoyl)-2-(4-methylphenyl)-3,5-dihydro-2H-1,5-benzodiazepin-4-one
CID 23769731
1-(1,3-benzodioxole-5-carbonyl)-2-(4-methylphenyl)-7-(piperazine-1-carbonyl)-3,5-dihydro-2H-1,5-benzodiazepin-4-one
CID 23962053
[4-(2,4-dichlorophenyl)piperazin-1-yl]-piperidin-4-ylmethanone
CID 143238076
N-(4-aminocyclohexyl)-1-(3-cyclopentylpropanoyl)-2-(2,4-dichlorophenyl)-4-oxo-3,5-dihydro-2H-1,5-benzodiazepine-7-carboxamide
CID 23991038
N-(2-aminocyclohexyl)-2-(2,4-dichlorophenyl)-4-oxo-1-(2-phenoxyacetyl)-3,5-dihydro-2H-1,5-benzodiazepine-7-carboxamide
CID 23763909
4-[3-(2-chlorophenoxy)propyl]-6-(piperazine-1-carbonyl)-3,4-dihydro-1H-quinolin-2-one;hydrochloride
CID 70501940
7-(piperazine-1-carbonyl)-3,4-dihydro-1H-quinolin-2-one;hydrochloride
CID 13369863
N-(2-aminoethyl)-1-(cyclopropanecarbonyl)-2-(4-fluorophenyl)-4-oxo-3,5-dihydro-2H-1,5-benzodiazepine-7-carboxamide
CID 23736259

Frequently Asked Questions

What is the IUPAC name of 1-(cyclopropanecarbonyl)-2-(2,4-dichlorophenyl)-7-(piperazine-1-carbonyl)-3,5-dihydro-2H-1,5-benzodiazepin-4-one?
The IUPAC name of 1-(cyclopropanecarbonyl)-2-(2,4-dichlorophenyl)-7-(piperazine-1-carbonyl)-3,5-dihydro-2H-1,5-benzodiazepin-4-one (CID 23852258) is 1-(cyclopropanecarbonyl)-2-(2,4-dichlorophenyl)-7-(piperazine-1-carbonyl)-3,5-dihydro-2H-1,5-benzodiazepin-4-one.
What is the SMILES notation for 1-(cyclopropanecarbonyl)-2-(2,4-dichlorophenyl)-7-(piperazine-1-carbonyl)-3,5-dihydro-2H-1,5-benzodiazepin-4-one?
The canonical SMILES for 1-(cyclopropanecarbonyl)-2-(2,4-dichlorophenyl)-7-(piperazine-1-carbonyl)-3,5-dihydro-2H-1,5-benzodiazepin-4-one is O=C1CC(c2ccc(Cl)cc2Cl)N(C(=O)C2CC2)c2ccc(C(=O)N3CCNCC3)cc2N1.
What is the InChIKey of 1-(cyclopropanecarbonyl)-2-(2,4-dichlorophenyl)-7-(piperazine-1-carbonyl)-3,5-dihydro-2H-1,5-benzodiazepin-4-one?
The InChIKey is YIXXAIIYXNBIND-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H24Cl2N4O3/c25-16-4-5-17(18(26)12-16)21-13-22(31)28-19-11-15(23(32)29-9-7-27-8-10-29)3-6-20(19)30(21)24(33)14-1-2-14/h3-6,11-12,14,21,27H,1-2,7-10,13H2,(H,28,31).
What are the key properties of 1-(cyclopropanecarbonyl)-2-(2,4-dichlorophenyl)-7-(piperazine-1-carbonyl)-3,5-dihydro-2H-1,5-benzodiazepin-4-one?
1-(cyclopropanecarbonyl)-2-(2,4-dichlorophenyl)-7-(piperazine-1-carbonyl)-3,5-dihydro-2H-1,5-benzodiazepin-4-one has a molecular weight of 487.39 g/mol, XLogP of 3.87, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(cyclopropanecarbonyl)-2-(2,4-dichlorophenyl)-7-(piperazine-1-carbonyl)-3,5-dihydro-2H-1,5-benzodiazepin-4-one is sourced from PubChem (CID 23852258), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).