3-amino-5-(2,6-dichloro-4-methylphenyl)-1-[(4-methoxyphenyl)methyl]-3H-1,4-benzodiazepin-2-one

C24H21Cl2N3O2 — CID 58176439

IUPAC3-amino-5-(2,6-dichloro-4-methylphenyl)-1-[(4-methoxyphenyl)methyl]-3H-1,4-benzodiazepin-2-one
SMILESCOc1ccc(CN2C(=O)C(N)N=C(c3c(Cl)cc(C)cc3Cl)c3ccccc32)cc1
InChIInChI=1S/C24H21Cl2N3O2/c1-14-11-18(25)21(19(26)12-14)22-17-5-3-4-6-20(17)29(24(30)23(27)28-22)13-15-7-9-16(31-2)10-8-15/h3-12,23H,13,27H2,1-2H3
InChIKeyYZRMPBRSIZVMTD-UHFFFAOYSA-N
MW454.36 g/mol
LogP4.98
Rot. Bonds4

About 3-amino-5-(2,6-dichloro-4-methylphenyl)-1-[(4-methoxyphenyl)methyl]-3H-1,4-benzodiazepin-2-one

3-amino-5-(2,6-dichloro-4-methylphenyl)-1-[(4-methoxyphenyl)methyl]-3H-1,4-benzodiazepin-2-one (PubChem CID 58176439) has the molecular formula C24H21Cl2N3O2 and a molecular weight of 454.36 g/mol. Its IUPAC name is 3-amino-5-(2,6-dichloro-4-methylphenyl)-1-[(4-methoxyphenyl)methyl]-3H-1,4-benzodiazepin-2-one.

Molecular Properties

Compound Name3-amino-5-(2,6-dichloro-4-methylphenyl)-1-[(4-methoxyphenyl)methyl]-3H-1,4-benzodiazepin-2-one
PubChem CID58176439
Molecular FormulaC24H21Cl2N3O2
Molecular Weight454.36 g/mol
Exact Mass453.10
IUPAC Name3-amino-5-(2,6-dichloro-4-methylphenyl)-1-[(4-methoxyphenyl)methyl]-3H-1,4-benzodiazepin-2-one
SMILESCOc1ccc(CN2C(=O)C(N)N=C(c3c(Cl)cc(C)cc3Cl)c3ccccc32)cc1
InChIInChI=1S/C24H21Cl2N3O2/c1-14-11-18(25)21(19(26)12-14)22-17-5-3-4-6-20(17)29(24(30)23(27)28-22)13-15-7-9-16(31-2)10-8-15/h3-12,23H,13,27H2,1-2H3
InChIKeyYZRMPBRSIZVMTD-UHFFFAOYSA-N
XLogP4.98
TPSA67.92 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500454.36
LogP ≤ 54.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-amino-5-(2,6-dichloro-4-methylphenyl)-1-[(4-methoxyphenyl)methyl]-3H-1,4-benzodiazepin-2-one?
The IUPAC name of 3-amino-5-(2,6-dichloro-4-methylphenyl)-1-[(4-methoxyphenyl)methyl]-3H-1,4-benzodiazepin-2-one (CID 58176439) is 3-amino-5-(2,6-dichloro-4-methylphenyl)-1-[(4-methoxyphenyl)methyl]-3H-1,4-benzodiazepin-2-one.
What is the SMILES notation for 3-amino-5-(2,6-dichloro-4-methylphenyl)-1-[(4-methoxyphenyl)methyl]-3H-1,4-benzodiazepin-2-one?
The canonical SMILES for 3-amino-5-(2,6-dichloro-4-methylphenyl)-1-[(4-methoxyphenyl)methyl]-3H-1,4-benzodiazepin-2-one is COc1ccc(CN2C(=O)C(N)N=C(c3c(Cl)cc(C)cc3Cl)c3ccccc32)cc1.
What is the InChIKey of 3-amino-5-(2,6-dichloro-4-methylphenyl)-1-[(4-methoxyphenyl)methyl]-3H-1,4-benzodiazepin-2-one?
The InChIKey is YZRMPBRSIZVMTD-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H21Cl2N3O2/c1-14-11-18(25)21(19(26)12-14)22-17-5-3-4-6-20(17)29(24(30)23(27)28-22)13-15-7-9-16(31-2)10-8-15/h3-12,23H,13,27H2,1-2H3.
What are the key properties of 3-amino-5-(2,6-dichloro-4-methylphenyl)-1-[(4-methoxyphenyl)methyl]-3H-1,4-benzodiazepin-2-one?
3-amino-5-(2,6-dichloro-4-methylphenyl)-1-[(4-methoxyphenyl)methyl]-3H-1,4-benzodiazepin-2-one has a molecular weight of 454.36 g/mol, XLogP of 4.98, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-amino-5-(2,6-dichloro-4-methylphenyl)-1-[(4-methoxyphenyl)methyl]-3H-1,4-benzodiazepin-2-one is sourced from PubChem (CID 58176439), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).