7-bromo-5-(2-chlorophenyl)-4-(3,4,5-trimethoxybenzoyl)-3,5-dihydro-1H-1,4-benzodiazepin-2-one

C25H22BrClN2O5 — CID 2857901

IUPAC7-bromo-5-(2-chlorophenyl)-4-(3,4,5-trimethoxybenzoyl)-3,5-dihydro-1H-1,4-benzodiazepin-2-one
SMILESCOc1cc(C(=O)N2CC(=O)Nc3ccc(Br)cc3C2c2ccccc2Cl)cc(OC)c1OC
InChIInChI=1S/C25H22BrClN2O5/c1-32-20-10-14(11-21(33-2)24(20)34-3)25(31)29-13-22(30)28-19-9-8-15(26)12-17(19)23(29)16-6-4-5-7-18(16)27/h4-12,23H,13H2,1-3H3,(H,28,30)
InChIKeyFKALPXKXRNMAQZ-UHFFFAOYSA-N
MW545.82 g/mol
LogP5.31
Rot. Bonds5

About 7-bromo-5-(2-chlorophenyl)-4-(3,4,5-trimethoxybenzoyl)-3,5-dihydro-1H-1,4-benzodiazepin-2-one

7-bromo-5-(2-chlorophenyl)-4-(3,4,5-trimethoxybenzoyl)-3,5-dihydro-1H-1,4-benzodiazepin-2-one (PubChem CID 2857901) has the molecular formula C25H22BrClN2O5 and a molecular weight of 545.82 g/mol. Its IUPAC name is 7-bromo-5-(2-chlorophenyl)-4-(3,4,5-trimethoxybenzoyl)-3,5-dihydro-1H-1,4-benzodiazepin-2-one.

Molecular Properties

Compound Name7-bromo-5-(2-chlorophenyl)-4-(3,4,5-trimethoxybenzoyl)-3,5-dihydro-1H-1,4-benzodiazepin-2-one
PubChem CID2857901
Molecular FormulaC25H22BrClN2O5
Molecular Weight545.82 g/mol
Exact Mass544.04
IUPAC Name7-bromo-5-(2-chlorophenyl)-4-(3,4,5-trimethoxybenzoyl)-3,5-dihydro-1H-1,4-benzodiazepin-2-one
SMILESCOc1cc(C(=O)N2CC(=O)Nc3ccc(Br)cc3C2c2ccccc2Cl)cc(OC)c1OC
InChIInChI=1S/C25H22BrClN2O5/c1-32-20-10-14(11-21(33-2)24(20)34-3)25(31)29-13-22(30)28-19-9-8-15(26)12-17(19)23(29)16-6-4-5-7-18(16)27/h4-12,23H,13H2,1-3H3,(H,28,30)
InChIKeyFKALPXKXRNMAQZ-UHFFFAOYSA-N
XLogP5.31
TPSA77.10 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500545.82
LogP ≤ 55.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 7-bromo-5-(2-chlorophenyl)-4-(3,4,5-trimethoxybenzoyl)-3,5-dihydro-1H-1,4-benzodiazepin-2-one?
The IUPAC name of 7-bromo-5-(2-chlorophenyl)-4-(3,4,5-trimethoxybenzoyl)-3,5-dihydro-1H-1,4-benzodiazepin-2-one (CID 2857901) is 7-bromo-5-(2-chlorophenyl)-4-(3,4,5-trimethoxybenzoyl)-3,5-dihydro-1H-1,4-benzodiazepin-2-one.
What is the SMILES notation for 7-bromo-5-(2-chlorophenyl)-4-(3,4,5-trimethoxybenzoyl)-3,5-dihydro-1H-1,4-benzodiazepin-2-one?
The canonical SMILES for 7-bromo-5-(2-chlorophenyl)-4-(3,4,5-trimethoxybenzoyl)-3,5-dihydro-1H-1,4-benzodiazepin-2-one is COc1cc(C(=O)N2CC(=O)Nc3ccc(Br)cc3C2c2ccccc2Cl)cc(OC)c1OC.
What is the InChIKey of 7-bromo-5-(2-chlorophenyl)-4-(3,4,5-trimethoxybenzoyl)-3,5-dihydro-1H-1,4-benzodiazepin-2-one?
The InChIKey is FKALPXKXRNMAQZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H22BrClN2O5/c1-32-20-10-14(11-21(33-2)24(20)34-3)25(31)29-13-22(30)28-19-9-8-15(26)12-17(19)23(29)16-6-4-5-7-18(16)27/h4-12,23H,13H2,1-3H3,(H,28,30).
What are the key properties of 7-bromo-5-(2-chlorophenyl)-4-(3,4,5-trimethoxybenzoyl)-3,5-dihydro-1H-1,4-benzodiazepin-2-one?
7-bromo-5-(2-chlorophenyl)-4-(3,4,5-trimethoxybenzoyl)-3,5-dihydro-1H-1,4-benzodiazepin-2-one has a molecular weight of 545.82 g/mol, XLogP of 5.31, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 7-bromo-5-(2-chlorophenyl)-4-(3,4,5-trimethoxybenzoyl)-3,5-dihydro-1H-1,4-benzodiazepin-2-one is sourced from PubChem (CID 2857901), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).