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

C24H26Cl2N4O4 — CID 23766365

IUPAC7-(1,4-diazepane-1-carbonyl)-2-(2,4-dichlorophenyl)-1-(2-methoxyacetyl)-3,5-dihydro-2H-1,5-benzodiazepin-4-one
SMILESCOCC(=O)N1c2ccc(C(=O)N3CCCNCC3)cc2NC(=O)CC1c1ccc(Cl)cc1Cl
InChIInChI=1S/C24H26Cl2N4O4/c1-34-14-23(32)30-20-6-3-15(24(33)29-9-2-7-27-8-10-29)11-19(20)28-22(31)13-21(30)17-5-4-16(25)12-18(17)26/h3-6,11-12,21,27H,2,7-10,13-14H2,1H3,(H,28,31)
InChIKeyROMPFFKCYVJBHV-UHFFFAOYSA-N
MW505.40 g/mol
LogP3.49
Rot. Bonds4

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

7-(1,4-diazepane-1-carbonyl)-2-(2,4-dichlorophenyl)-1-(2-methoxyacetyl)-3,5-dihydro-2H-1,5-benzodiazepin-4-one (PubChem CID 23766365) has the molecular formula C24H26Cl2N4O4 and a molecular weight of 505.40 g/mol. Its IUPAC name is 7-(1,4-diazepane-1-carbonyl)-2-(2,4-dichlorophenyl)-1-(2-methoxyacetyl)-3,5-dihydro-2H-1,5-benzodiazepin-4-one.

Molecular Properties

Compound Name7-(1,4-diazepane-1-carbonyl)-2-(2,4-dichlorophenyl)-1-(2-methoxyacetyl)-3,5-dihydro-2H-1,5-benzodiazepin-4-one
PubChem CID23766365
Molecular FormulaC24H26Cl2N4O4
Molecular Weight505.40 g/mol
Exact Mass504.13
IUPAC Name7-(1,4-diazepane-1-carbonyl)-2-(2,4-dichlorophenyl)-1-(2-methoxyacetyl)-3,5-dihydro-2H-1,5-benzodiazepin-4-one
SMILESCOCC(=O)N1c2ccc(C(=O)N3CCCNCC3)cc2NC(=O)CC1c1ccc(Cl)cc1Cl
InChIInChI=1S/C24H26Cl2N4O4/c1-34-14-23(32)30-20-6-3-15(24(33)29-9-2-7-27-8-10-29)11-19(20)28-22(31)13-21(30)17-5-4-16(25)12-18(17)26/h3-6,11-12,21,27H,2,7-10,13-14H2,1H3,(H,28,31)
InChIKeyROMPFFKCYVJBHV-UHFFFAOYSA-N
XLogP3.49
TPSA90.98 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500505.40
LogP ≤ 53.49
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

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-(cyclopropanecarbonyl)-2-(2,4-dichlorophenyl)-7-(piperazine-1-carbonyl)-3,5-dihydro-2H-1,5-benzodiazepin-4-one
CID 23852258
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-(cyclohexanecarbonyl)-7-(1,4-diazepane-1-carbonyl)-2-(4-methylphenyl)-3,5-dihydro-2H-1,5-benzodiazepin-4-one
CID 23885171
N-(2-aminocyclohexyl)-2-(2,4-dichlorophenyl)-4-oxo-1-(2-phenoxyacetyl)-3,5-dihydro-2H-1,5-benzodiazepine-7-carboxamide
CID 23763909
N-(4-aminocyclohexyl)-1-(3-cyclopentylpropanoyl)-2-(2,4-dichlorophenyl)-4-oxo-3,5-dihydro-2H-1,5-benzodiazepine-7-carboxamide
CID 23991038
1-(1,3-benzodioxole-5-carbonyl)-2-(4-methylphenyl)-7-(piperazine-1-carbonyl)-3,5-dihydro-2H-1,5-benzodiazepin-4-one
CID 23962053
[3-amino-4-[4-(2,4-dichlorobenzoyl)-1,4-diazepan-1-yl]phenyl]-(1,4-diazepan-1-yl)methanone
CID 23878935
1-[4-(4-chlorobenzoyl)-1,4-diazepan-1-yl]-2-methoxyethanone
CID 108544814
6-(1,4-diazepane-1-carbonyl)-3,4-dihydro-1H-quinolin-2-one
CID 95475622
N-[5-(1,4-diazepane-1-carbonyl)-2-[4-(2,4-dichlorobenzoyl)piperazin-1-yl]phenyl]cyclohexanecarboxamide
CID 23877043

Frequently Asked Questions

What is the IUPAC name of 7-(1,4-diazepane-1-carbonyl)-2-(2,4-dichlorophenyl)-1-(2-methoxyacetyl)-3,5-dihydro-2H-1,5-benzodiazepin-4-one?
The IUPAC name of 7-(1,4-diazepane-1-carbonyl)-2-(2,4-dichlorophenyl)-1-(2-methoxyacetyl)-3,5-dihydro-2H-1,5-benzodiazepin-4-one (CID 23766365) is 7-(1,4-diazepane-1-carbonyl)-2-(2,4-dichlorophenyl)-1-(2-methoxyacetyl)-3,5-dihydro-2H-1,5-benzodiazepin-4-one.
What is the SMILES notation for 7-(1,4-diazepane-1-carbonyl)-2-(2,4-dichlorophenyl)-1-(2-methoxyacetyl)-3,5-dihydro-2H-1,5-benzodiazepin-4-one?
The canonical SMILES for 7-(1,4-diazepane-1-carbonyl)-2-(2,4-dichlorophenyl)-1-(2-methoxyacetyl)-3,5-dihydro-2H-1,5-benzodiazepin-4-one is COCC(=O)N1c2ccc(C(=O)N3CCCNCC3)cc2NC(=O)CC1c1ccc(Cl)cc1Cl.
What is the InChIKey of 7-(1,4-diazepane-1-carbonyl)-2-(2,4-dichlorophenyl)-1-(2-methoxyacetyl)-3,5-dihydro-2H-1,5-benzodiazepin-4-one?
The InChIKey is ROMPFFKCYVJBHV-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H26Cl2N4O4/c1-34-14-23(32)30-20-6-3-15(24(33)29-9-2-7-27-8-10-29)11-19(20)28-22(31)13-21(30)17-5-4-16(25)12-18(17)26/h3-6,11-12,21,27H,2,7-10,13-14H2,1H3,(H,28,31).
What are the key properties of 7-(1,4-diazepane-1-carbonyl)-2-(2,4-dichlorophenyl)-1-(2-methoxyacetyl)-3,5-dihydro-2H-1,5-benzodiazepin-4-one?
7-(1,4-diazepane-1-carbonyl)-2-(2,4-dichlorophenyl)-1-(2-methoxyacetyl)-3,5-dihydro-2H-1,5-benzodiazepin-4-one has a molecular weight of 505.40 g/mol, XLogP of 3.49, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 7-(1,4-diazepane-1-carbonyl)-2-(2,4-dichlorophenyl)-1-(2-methoxyacetyl)-3,5-dihydro-2H-1,5-benzodiazepin-4-one is sourced from PubChem (CID 23766365), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).