(3S)-7-bromo-5-(4-chlorophenyl)-1-ethanimidoyl-3-methyl-3H-1,4-benzodiazepin-2-imine

C18H16BrClN4 — CID 149323015

IUPAC(3S)-7-bromo-5-(4-chlorophenyl)-1-ethanimidoyl-3-methyl-3H-1,4-benzodiazepin-2-imine
SMILES[H]/N=C(\C)N1/C(=N/[H])[C@H](C)N=C(c2ccc(Cl)cc2)c2cc(Br)ccc21
InChIInChI=1S/C18H16BrClN4/c1-10-18(22)24(11(2)21)16-8-5-13(19)9-15(16)17(23-10)12-3-6-14(20)7-4-12/h3-10,21-22H,1-2H3/b21-11+,22-18+/t10-/m0/s1
InChIKeyYAVJCNAHZJDASV-GHXWGMHLSA-N
MW403.71 g/mol
LogP5.12
Rot. Bonds1

About (3S)-7-bromo-5-(4-chlorophenyl)-1-ethanimidoyl-3-methyl-3H-1,4-benzodiazepin-2-imine

(3S)-7-bromo-5-(4-chlorophenyl)-1-ethanimidoyl-3-methyl-3H-1,4-benzodiazepin-2-imine (PubChem CID 149323015) has the molecular formula C18H16BrClN4 and a molecular weight of 403.71 g/mol. Its IUPAC name is (3S)-7-bromo-5-(4-chlorophenyl)-1-ethanimidoyl-3-methyl-3H-1,4-benzodiazepin-2-imine.

Molecular Properties

Compound Name(3S)-7-bromo-5-(4-chlorophenyl)-1-ethanimidoyl-3-methyl-3H-1,4-benzodiazepin-2-imine
PubChem CID149323015
Molecular FormulaC18H16BrClN4
Molecular Weight403.71 g/mol
Exact Mass402.02
IUPAC Name(3S)-7-bromo-5-(4-chlorophenyl)-1-ethanimidoyl-3-methyl-3H-1,4-benzodiazepin-2-imine
SMILES[H]/N=C(\C)N1/C(=N/[H])[C@H](C)N=C(c2ccc(Cl)cc2)c2cc(Br)ccc21
InChIInChI=1S/C18H16BrClN4/c1-10-18(22)24(11(2)21)16-8-5-13(19)9-15(16)17(23-10)12-3-6-14(20)7-4-12/h3-10,21-22H,1-2H3/b21-11+,22-18+/t10-/m0/s1
InChIKeyYAVJCNAHZJDASV-GHXWGMHLSA-N
XLogP5.12
TPSA63.30 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500403.71
LogP ≤ 55.12
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (3S)-7-bromo-5-(4-chlorophenyl)-1-ethanimidoyl-3-methyl-3H-1,4-benzodiazepin-2-imine?
The IUPAC name of (3S)-7-bromo-5-(4-chlorophenyl)-1-ethanimidoyl-3-methyl-3H-1,4-benzodiazepin-2-imine (CID 149323015) is (3S)-7-bromo-5-(4-chlorophenyl)-1-ethanimidoyl-3-methyl-3H-1,4-benzodiazepin-2-imine.
What is the SMILES notation for (3S)-7-bromo-5-(4-chlorophenyl)-1-ethanimidoyl-3-methyl-3H-1,4-benzodiazepin-2-imine?
The canonical SMILES for (3S)-7-bromo-5-(4-chlorophenyl)-1-ethanimidoyl-3-methyl-3H-1,4-benzodiazepin-2-imine is [H]/N=C(\C)N1/C(=N/[H])[C@H](C)N=C(c2ccc(Cl)cc2)c2cc(Br)ccc21.
What is the InChIKey of (3S)-7-bromo-5-(4-chlorophenyl)-1-ethanimidoyl-3-methyl-3H-1,4-benzodiazepin-2-imine?
The InChIKey is YAVJCNAHZJDASV-GHXWGMHLSA-N. The full InChI is InChI=1S/C18H16BrClN4/c1-10-18(22)24(11(2)21)16-8-5-13(19)9-15(16)17(23-10)12-3-6-14(20)7-4-12/h3-10,21-22H,1-2H3/b21-11+,22-18+/t10-/m0/s1.
What are the key properties of (3S)-7-bromo-5-(4-chlorophenyl)-1-ethanimidoyl-3-methyl-3H-1,4-benzodiazepin-2-imine?
(3S)-7-bromo-5-(4-chlorophenyl)-1-ethanimidoyl-3-methyl-3H-1,4-benzodiazepin-2-imine has a molecular weight of 403.71 g/mol, XLogP of 5.12, 1 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-7-bromo-5-(4-chlorophenyl)-1-ethanimidoyl-3-methyl-3H-1,4-benzodiazepin-2-imine is sourced from PubChem (CID 149323015), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).