7-bromo-3-[(4-chlorophenyl)methyl]-4-(3-methylbutyl)-9-nitro-1,2,3,5-tetrahydro-1,4-benzodiazepine

C21H25BrClN3O2 — CID 154489218

IUPAC7-bromo-3-[(4-chlorophenyl)methyl]-4-(3-methylbutyl)-9-nitro-1,2,3,5-tetrahydro-1,4-benzodiazepine
SMILESCC(C)CCN1Cc2cc(Br)cc([N+](=O)[O-])c2NCC1Cc1ccc(Cl)cc1
InChIInChI=1S/C21H25BrClN3O2/c1-14(2)7-8-25-13-16-10-17(22)11-20(26(27)28)21(16)24-12-19(25)9-15-3-5-18(23)6-4-15/h3-6,10-11,14,19,24H,7-9,12-13H2,1-2H3
InChIKeyYBSHSGKFELVVJH-UHFFFAOYSA-N
MW466.81 g/mol
LogP5.90
Rot. Bonds6

About 7-bromo-3-[(4-chlorophenyl)methyl]-4-(3-methylbutyl)-9-nitro-1,2,3,5-tetrahydro-1,4-benzodiazepine

7-bromo-3-[(4-chlorophenyl)methyl]-4-(3-methylbutyl)-9-nitro-1,2,3,5-tetrahydro-1,4-benzodiazepine (PubChem CID 154489218) has the molecular formula C21H25BrClN3O2 and a molecular weight of 466.81 g/mol. Its IUPAC name is 7-bromo-3-[(4-chlorophenyl)methyl]-4-(3-methylbutyl)-9-nitro-1,2,3,5-tetrahydro-1,4-benzodiazepine.

Molecular Properties

Compound Name7-bromo-3-[(4-chlorophenyl)methyl]-4-(3-methylbutyl)-9-nitro-1,2,3,5-tetrahydro-1,4-benzodiazepine
PubChem CID154489218
Molecular FormulaC21H25BrClN3O2
Molecular Weight466.81 g/mol
Exact Mass465.08
IUPAC Name7-bromo-3-[(4-chlorophenyl)methyl]-4-(3-methylbutyl)-9-nitro-1,2,3,5-tetrahydro-1,4-benzodiazepine
SMILESCC(C)CCN1Cc2cc(Br)cc([N+](=O)[O-])c2NCC1Cc1ccc(Cl)cc1
InChIInChI=1S/C21H25BrClN3O2/c1-14(2)7-8-25-13-16-10-17(22)11-20(26(27)28)21(16)24-12-19(25)9-15-3-5-18(23)6-4-15/h3-6,10-11,14,19,24H,7-9,12-13H2,1-2H3
InChIKeyYBSHSGKFELVVJH-UHFFFAOYSA-N
XLogP5.90
TPSA58.41 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500466.81
LogP ≤ 55.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 7-bromo-3-[(4-chlorophenyl)methyl]-4-(3-methylbutyl)-9-nitro-1,2,3,5-tetrahydro-1,4-benzodiazepine?
The IUPAC name of 7-bromo-3-[(4-chlorophenyl)methyl]-4-(3-methylbutyl)-9-nitro-1,2,3,5-tetrahydro-1,4-benzodiazepine (CID 154489218) is 7-bromo-3-[(4-chlorophenyl)methyl]-4-(3-methylbutyl)-9-nitro-1,2,3,5-tetrahydro-1,4-benzodiazepine.
What is the SMILES notation for 7-bromo-3-[(4-chlorophenyl)methyl]-4-(3-methylbutyl)-9-nitro-1,2,3,5-tetrahydro-1,4-benzodiazepine?
The canonical SMILES for 7-bromo-3-[(4-chlorophenyl)methyl]-4-(3-methylbutyl)-9-nitro-1,2,3,5-tetrahydro-1,4-benzodiazepine is CC(C)CCN1Cc2cc(Br)cc([N+](=O)[O-])c2NCC1Cc1ccc(Cl)cc1.
What is the InChIKey of 7-bromo-3-[(4-chlorophenyl)methyl]-4-(3-methylbutyl)-9-nitro-1,2,3,5-tetrahydro-1,4-benzodiazepine?
The InChIKey is YBSHSGKFELVVJH-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H25BrClN3O2/c1-14(2)7-8-25-13-16-10-17(22)11-20(26(27)28)21(16)24-12-19(25)9-15-3-5-18(23)6-4-15/h3-6,10-11,14,19,24H,7-9,12-13H2,1-2H3.
What are the key properties of 7-bromo-3-[(4-chlorophenyl)methyl]-4-(3-methylbutyl)-9-nitro-1,2,3,5-tetrahydro-1,4-benzodiazepine?
7-bromo-3-[(4-chlorophenyl)methyl]-4-(3-methylbutyl)-9-nitro-1,2,3,5-tetrahydro-1,4-benzodiazepine has a molecular weight of 466.81 g/mol, XLogP of 5.90, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 7-bromo-3-[(4-chlorophenyl)methyl]-4-(3-methylbutyl)-9-nitro-1,2,3,5-tetrahydro-1,4-benzodiazepine is sourced from PubChem (CID 154489218), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).