9-bromo-5-(2-fluorophenyl)-1,3,3-trimethyl-7-nitro-1,4-benzodiazepin-2-one

C18H15BrFN3O3 — CID 20506194

IUPAC9-bromo-5-(2-fluorophenyl)-1,3,3-trimethyl-7-nitro-1,4-benzodiazepin-2-one
SMILESCN1C(=O)C(C)(C)N=C(c2ccccc2F)c2cc([N+](=O)[O-])cc(Br)c21
InChIInChI=1S/C18H15BrFN3O3/c1-18(2)17(24)22(3)16-12(8-10(23(25)26)9-13(16)19)15(21-18)11-6-4-5-7-14(11)20/h4-9H,1-3H3
InChIKeySPGXUMDGQBRLDJ-UHFFFAOYSA-N
MW420.24 g/mol
LogP4.09
Rot. Bonds2

About 9-bromo-5-(2-fluorophenyl)-1,3,3-trimethyl-7-nitro-1,4-benzodiazepin-2-one

9-bromo-5-(2-fluorophenyl)-1,3,3-trimethyl-7-nitro-1,4-benzodiazepin-2-one (PubChem CID 20506194) has the molecular formula C18H15BrFN3O3 and a molecular weight of 420.24 g/mol. Its IUPAC name is 9-bromo-5-(2-fluorophenyl)-1,3,3-trimethyl-7-nitro-1,4-benzodiazepin-2-one.

Molecular Properties

Compound Name9-bromo-5-(2-fluorophenyl)-1,3,3-trimethyl-7-nitro-1,4-benzodiazepin-2-one
PubChem CID20506194
Molecular FormulaC18H15BrFN3O3
Molecular Weight420.24 g/mol
Exact Mass419.03
IUPAC Name9-bromo-5-(2-fluorophenyl)-1,3,3-trimethyl-7-nitro-1,4-benzodiazepin-2-one
SMILESCN1C(=O)C(C)(C)N=C(c2ccccc2F)c2cc([N+](=O)[O-])cc(Br)c21
InChIInChI=1S/C18H15BrFN3O3/c1-18(2)17(24)22(3)16-12(8-10(23(25)26)9-13(16)19)15(21-18)11-6-4-5-7-14(11)20/h4-9H,1-3H3
InChIKeySPGXUMDGQBRLDJ-UHFFFAOYSA-N
XLogP4.09
TPSA75.81 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500420.24
LogP ≤ 54.09
H-Bond Donors ≤ 50
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 9-bromo-5-(2-fluorophenyl)-1,3,3-trimethyl-7-nitro-1,4-benzodiazepin-2-one?
The IUPAC name of 9-bromo-5-(2-fluorophenyl)-1,3,3-trimethyl-7-nitro-1,4-benzodiazepin-2-one (CID 20506194) is 9-bromo-5-(2-fluorophenyl)-1,3,3-trimethyl-7-nitro-1,4-benzodiazepin-2-one.
What is the SMILES notation for 9-bromo-5-(2-fluorophenyl)-1,3,3-trimethyl-7-nitro-1,4-benzodiazepin-2-one?
The canonical SMILES for 9-bromo-5-(2-fluorophenyl)-1,3,3-trimethyl-7-nitro-1,4-benzodiazepin-2-one is CN1C(=O)C(C)(C)N=C(c2ccccc2F)c2cc([N+](=O)[O-])cc(Br)c21.
What is the InChIKey of 9-bromo-5-(2-fluorophenyl)-1,3,3-trimethyl-7-nitro-1,4-benzodiazepin-2-one?
The InChIKey is SPGXUMDGQBRLDJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H15BrFN3O3/c1-18(2)17(24)22(3)16-12(8-10(23(25)26)9-13(16)19)15(21-18)11-6-4-5-7-14(11)20/h4-9H,1-3H3.
What are the key properties of 9-bromo-5-(2-fluorophenyl)-1,3,3-trimethyl-7-nitro-1,4-benzodiazepin-2-one?
9-bromo-5-(2-fluorophenyl)-1,3,3-trimethyl-7-nitro-1,4-benzodiazepin-2-one has a molecular weight of 420.24 g/mol, XLogP of 4.09, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 9-bromo-5-(2-fluorophenyl)-1,3,3-trimethyl-7-nitro-1,4-benzodiazepin-2-one is sourced from PubChem (CID 20506194), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).