1-[1-(4-amino-3-methylphenyl)-7,8-dichloro-4-methyl-4,5-dihydro-2,3-benzodiazepin-3-yl]propan-1-one

C20H21Cl2N3O — CID 10271673

IUPAC1-[1-(4-amino-3-methylphenyl)-7,8-dichloro-4-methyl-4,5-dihydro-2,3-benzodiazepin-3-yl]propan-1-one
SMILESCCC(=O)N1N=C(c2ccc(N)c(C)c2)c2cc(Cl)c(Cl)cc2CC1C
InChIInChI=1S/C20H21Cl2N3O/c1-4-19(26)25-12(3)8-14-9-16(21)17(22)10-15(14)20(24-25)13-5-6-18(23)11(2)7-13/h5-7,9-10,12H,4,8,23H2,1-3H3
InChIKeyDCCUEAJLLDVYDC-UHFFFAOYSA-N
MW390.31 g/mol
LogP4.82
Rot. Bonds2

About 1-[1-(4-amino-3-methylphenyl)-7,8-dichloro-4-methyl-4,5-dihydro-2,3-benzodiazepin-3-yl]propan-1-one

1-[1-(4-amino-3-methylphenyl)-7,8-dichloro-4-methyl-4,5-dihydro-2,3-benzodiazepin-3-yl]propan-1-one (PubChem CID 10271673) has the molecular formula C20H21Cl2N3O and a molecular weight of 390.31 g/mol. Its IUPAC name is 1-[1-(4-amino-3-methylphenyl)-7,8-dichloro-4-methyl-4,5-dihydro-2,3-benzodiazepin-3-yl]propan-1-one.

Molecular Properties

Compound Name1-[1-(4-amino-3-methylphenyl)-7,8-dichloro-4-methyl-4,5-dihydro-2,3-benzodiazepin-3-yl]propan-1-one
PubChem CID10271673
Molecular FormulaC20H21Cl2N3O
Molecular Weight390.31 g/mol
Exact Mass389.11
IUPAC Name1-[1-(4-amino-3-methylphenyl)-7,8-dichloro-4-methyl-4,5-dihydro-2,3-benzodiazepin-3-yl]propan-1-one
SMILESCCC(=O)N1N=C(c2ccc(N)c(C)c2)c2cc(Cl)c(Cl)cc2CC1C
InChIInChI=1S/C20H21Cl2N3O/c1-4-19(26)25-12(3)8-14-9-16(21)17(22)10-15(14)20(24-25)13-5-6-18(23)11(2)7-13/h5-7,9-10,12H,4,8,23H2,1-3H3
InChIKeyDCCUEAJLLDVYDC-UHFFFAOYSA-N
XLogP4.82
TPSA58.69 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500390.31
LogP ≤ 54.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-[1-(4-amino-3-methylphenyl)-7,8-dichloro-4-methyl-4,5-dihydro-2,3-benzodiazepin-3-yl]propan-1-one?
The IUPAC name of 1-[1-(4-amino-3-methylphenyl)-7,8-dichloro-4-methyl-4,5-dihydro-2,3-benzodiazepin-3-yl]propan-1-one (CID 10271673) is 1-[1-(4-amino-3-methylphenyl)-7,8-dichloro-4-methyl-4,5-dihydro-2,3-benzodiazepin-3-yl]propan-1-one.
What is the SMILES notation for 1-[1-(4-amino-3-methylphenyl)-7,8-dichloro-4-methyl-4,5-dihydro-2,3-benzodiazepin-3-yl]propan-1-one?
The canonical SMILES for 1-[1-(4-amino-3-methylphenyl)-7,8-dichloro-4-methyl-4,5-dihydro-2,3-benzodiazepin-3-yl]propan-1-one is CCC(=O)N1N=C(c2ccc(N)c(C)c2)c2cc(Cl)c(Cl)cc2CC1C.
What is the InChIKey of 1-[1-(4-amino-3-methylphenyl)-7,8-dichloro-4-methyl-4,5-dihydro-2,3-benzodiazepin-3-yl]propan-1-one?
The InChIKey is DCCUEAJLLDVYDC-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21Cl2N3O/c1-4-19(26)25-12(3)8-14-9-16(21)17(22)10-15(14)20(24-25)13-5-6-18(23)11(2)7-13/h5-7,9-10,12H,4,8,23H2,1-3H3.
What are the key properties of 1-[1-(4-amino-3-methylphenyl)-7,8-dichloro-4-methyl-4,5-dihydro-2,3-benzodiazepin-3-yl]propan-1-one?
1-[1-(4-amino-3-methylphenyl)-7,8-dichloro-4-methyl-4,5-dihydro-2,3-benzodiazepin-3-yl]propan-1-one has a molecular weight of 390.31 g/mol, XLogP of 4.82, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[1-(4-amino-3-methylphenyl)-7,8-dichloro-4-methyl-4,5-dihydro-2,3-benzodiazepin-3-yl]propan-1-one is sourced from PubChem (CID 10271673), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).