1-(bromomethyl)-2-methylbenzene;7-chloro-5-(4-methoxyphenyl)-1-methyl-3H-1,4-benzodiazepin-2-one;7-chloro-5-(4-methoxyphenyl)-1-methyl-3-[(2-methylphenyl)methyl]-3H-1,4-benzodiazepin-2-one

C50H47BrCl2N4O4 — CID 157292593

IUPAC1-(bromomethyl)-2-methylbenzene;7-chloro-5-(4-methoxyphenyl)-1-methyl-3H-1,4-benzodiazepin-2-one;7-chloro-5-(4-methoxyphenyl)-1-methyl-3-[(2-methylphenyl)methyl]-3H-1,4-benzodiazepin-2-one
SMILESCOc1ccc(C2=NC(Cc3ccccc3C)C(=O)N(C)c3ccc(Cl)cc32)cc1.COc1ccc(C2=NCC(=O)N(C)c3ccc(Cl)cc32)cc1.Cc1ccccc1CBr
InChIInChI=1S/C25H23ClN2O2.C17H15ClN2O2.C8H9Br/c1-16-6-4-5-7-18(16)14-22-25(29)28(2)23-13-10-19(26)15-21(23)24(27-22)17-8-11-20(30-3)12-9-17;1-20-15-8-5-12(18)9-14(15)17(19-10-16(20)21)11-3-6-13(22-2)7-4-11;1-7-4-2-3-5-8(7)6-9/h4-13,15,22H,14H2,1-3H3;3-9H,10H2,1-2H3;2-5H,6H2,1H3
InChIKeyBAZBLZVZJGVTIE-UHFFFAOYSA-N
MW918.76 g/mol
LogP11.13
Rot. Bonds7

About 1-(bromomethyl)-2-methylbenzene;7-chloro-5-(4-methoxyphenyl)-1-methyl-3H-1,4-benzodiazepin-2-one;7-chloro-5-(4-methoxyphenyl)-1-methyl-3-[(2-methylphenyl)methyl]-3H-1,4-benzodiazepin-2-one

1-(bromomethyl)-2-methylbenzene;7-chloro-5-(4-methoxyphenyl)-1-methyl-3H-1,4-benzodiazepin-2-one;7-chloro-5-(4-methoxyphenyl)-1-methyl-3-[(2-methylphenyl)methyl]-3H-1,4-benzodiazepin-2-one (PubChem CID 157292593) has the molecular formula C50H47BrCl2N4O4 and a molecular weight of 918.76 g/mol. Its IUPAC name is 1-(bromomethyl)-2-methylbenzene;7-chloro-5-(4-methoxyphenyl)-1-methyl-3H-1,4-benzodiazepin-2-one;7-chloro-5-(4-methoxyphenyl)-1-methyl-3-[(2-methylphenyl)methyl]-3H-1,4-benzodiazepin-2-one.

Molecular Properties

Compound Name1-(bromomethyl)-2-methylbenzene;7-chloro-5-(4-methoxyphenyl)-1-methyl-3H-1,4-benzodiazepin-2-one;7-chloro-5-(4-methoxyphenyl)-1-methyl-3-[(2-methylphenyl)methyl]-3H-1,4-benzodiazepin-2-one
PubChem CID157292593
Molecular FormulaC50H47BrCl2N4O4
Molecular Weight918.76 g/mol
Exact Mass916.22
IUPAC Name1-(bromomethyl)-2-methylbenzene;7-chloro-5-(4-methoxyphenyl)-1-methyl-3H-1,4-benzodiazepin-2-one;7-chloro-5-(4-methoxyphenyl)-1-methyl-3-[(2-methylphenyl)methyl]-3H-1,4-benzodiazepin-2-one
SMILESCOc1ccc(C2=NC(Cc3ccccc3C)C(=O)N(C)c3ccc(Cl)cc32)cc1.COc1ccc(C2=NCC(=O)N(C)c3ccc(Cl)cc32)cc1.Cc1ccccc1CBr
InChIInChI=1S/C25H23ClN2O2.C17H15ClN2O2.C8H9Br/c1-16-6-4-5-7-18(16)14-22-25(29)28(2)23-13-10-19(26)15-21(23)24(27-22)17-8-11-20(30-3)12-9-17;1-20-15-8-5-12(18)9-14(15)17(19-10-16(20)21)11-3-6-13(22-2)7-4-11;1-7-4-2-3-5-8(7)6-9/h4-13,15,22H,14H2,1-3H3;3-9H,10H2,1-2H3;2-5H,6H2,1H3
InChIKeyBAZBLZVZJGVTIE-UHFFFAOYSA-N
XLogP11.13
TPSA83.80 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms61
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500918.76
LogP ≤ 511.13
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

Analyze 1-(bromomethyl)-2-methylbenzene;7-chloro-5-(4-methoxyphenyl)-1-methyl-3H-1,4-benzodiazepin-2-one;7-chloro-5-(4-methoxyphenyl)-1-methyl-3-[(2-methylphenyl)methyl]-3H-1,4-benzodiazepin-2-one with MolForge

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Related Compounds

7-chloro-1-methyl-5-(4-methylphenyl)-3-[(2-methylphenyl)methyl]-3H-1,4-benzodiazepin-2-one
CID 145475887
7-chloro-3-[(3,5-diethylphenyl)methyl]-5-(4-methoxyphenyl)-1-methyl-3H-1,4-benzodiazepin-2-one
CID 66741919
7-chloro-5-(4-methoxyphenyl)-1,3-dimethyl-3H-1,4-benzodiazepin-2-one;ethane
CID 143452643
7-chloro-5-(4-fluorophenyl)-1-methyl-3-[(2-propan-2-ylphenyl)methyl]-3H-1,4-benzodiazepin-2-one
CID 68557374
5,7-dichloro-1-[(4-methoxyphenyl)methyl]-3-[(2-methylphenyl)methyl]-3H-1,4-benzodiazepin-2-one
CID 91264727
7-methoxy-1-methyl-5-phenyl-3H-1,4-benzodiazepin-2-one
CID 58983041
3-[(2-bromophenyl)methyl]-7-chloro-1-methyl-5-(2-oxo-1,3-dihydrobenzimidazol-5-yl)-3H-1,4-benzodiazepin-2-one
CID 59594391
7-chloro-1-methyl-5-phenyl-3H-1,4-benzodiazepin-2-one;fluorobenzene
CID 174861509
3-(2-aminoethyl)-7-chloro-1-methyl-5-phenyl-3H-1,4-benzodiazepin-2-one
CID 167076834
7-chloro-5-(4-hydroxyphenyl)-1-methyl-3-[3-[2-(2-methylphenyl)phenyl]propyl]-3H-1,4-benzodiazepin-2-one
CID 143199536
7-chloro-3-[(3-ethylphenyl)methyl]-1-methyl-5-(4-methylphenyl)-3H-1,4-benzodiazepin-2-one
CID 145475789
potassium;2-(bromomethyl)naphthalene;7-chloro-1-[(4-methoxyphenyl)methyl]-3-(naphthalen-2-ylmethyl)-5-(1H-pyrazol-4-yl)-3H-1,4-benzodiazepin-2-one;7-chloro-1-[(4-methoxyphenyl)methyl]-5-(1H-pyrazol-4-yl)-3H-1,4-benzodiazepin-2-one;2-methylpropan-2-olate
CID 161383503

Frequently Asked Questions

What is the IUPAC name of 1-(bromomethyl)-2-methylbenzene;7-chloro-5-(4-methoxyphenyl)-1-methyl-3H-1,4-benzodiazepin-2-one;7-chloro-5-(4-methoxyphenyl)-1-methyl-3-[(2-methylphenyl)methyl]-3H-1,4-benzodiazepin-2-one?
The IUPAC name of 1-(bromomethyl)-2-methylbenzene;7-chloro-5-(4-methoxyphenyl)-1-methyl-3H-1,4-benzodiazepin-2-one;7-chloro-5-(4-methoxyphenyl)-1-methyl-3-[(2-methylphenyl)methyl]-3H-1,4-benzodiazepin-2-one (CID 157292593) is 1-(bromomethyl)-2-methylbenzene;7-chloro-5-(4-methoxyphenyl)-1-methyl-3H-1,4-benzodiazepin-2-one;7-chloro-5-(4-methoxyphenyl)-1-methyl-3-[(2-methylphenyl)methyl]-3H-1,4-benzodiazepin-2-one.
What is the SMILES notation for 1-(bromomethyl)-2-methylbenzene;7-chloro-5-(4-methoxyphenyl)-1-methyl-3H-1,4-benzodiazepin-2-one;7-chloro-5-(4-methoxyphenyl)-1-methyl-3-[(2-methylphenyl)methyl]-3H-1,4-benzodiazepin-2-one?
The canonical SMILES for 1-(bromomethyl)-2-methylbenzene;7-chloro-5-(4-methoxyphenyl)-1-methyl-3H-1,4-benzodiazepin-2-one;7-chloro-5-(4-methoxyphenyl)-1-methyl-3-[(2-methylphenyl)methyl]-3H-1,4-benzodiazepin-2-one is COc1ccc(C2=NC(Cc3ccccc3C)C(=O)N(C)c3ccc(Cl)cc32)cc1.COc1ccc(C2=NCC(=O)N(C)c3ccc(Cl)cc32)cc1.Cc1ccccc1CBr.
What is the InChIKey of 1-(bromomethyl)-2-methylbenzene;7-chloro-5-(4-methoxyphenyl)-1-methyl-3H-1,4-benzodiazepin-2-one;7-chloro-5-(4-methoxyphenyl)-1-methyl-3-[(2-methylphenyl)methyl]-3H-1,4-benzodiazepin-2-one?
The InChIKey is BAZBLZVZJGVTIE-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H23ClN2O2.C17H15ClN2O2.C8H9Br/c1-16-6-4-5-7-18(16)14-22-25(29)28(2)23-13-10-19(26)15-21(23)24(27-22)17-8-11-20(30-3)12-9-17;1-20-15-8-5-12(18)9-14(15)17(19-10-16(20)21)11-3-6-13(22-2)7-4-11;1-7-4-2-3-5-8(7)6-9/h4-13,15,22H,14H2,1-3H3;3-9H,10H2,1-2H3;2-5H,6H2,1H3.
What are the key properties of 1-(bromomethyl)-2-methylbenzene;7-chloro-5-(4-methoxyphenyl)-1-methyl-3H-1,4-benzodiazepin-2-one;7-chloro-5-(4-methoxyphenyl)-1-methyl-3-[(2-methylphenyl)methyl]-3H-1,4-benzodiazepin-2-one?
1-(bromomethyl)-2-methylbenzene;7-chloro-5-(4-methoxyphenyl)-1-methyl-3H-1,4-benzodiazepin-2-one;7-chloro-5-(4-methoxyphenyl)-1-methyl-3-[(2-methylphenyl)methyl]-3H-1,4-benzodiazepin-2-one has a molecular weight of 918.76 g/mol, XLogP of 11.13, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(bromomethyl)-2-methylbenzene;7-chloro-5-(4-methoxyphenyl)-1-methyl-3H-1,4-benzodiazepin-2-one;7-chloro-5-(4-methoxyphenyl)-1-methyl-3-[(2-methylphenyl)methyl]-3H-1,4-benzodiazepin-2-one is sourced from PubChem (CID 157292593), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).