phenyl N-[7-fluoro-5-(3-methylbutyl)-2,4-dioxo-1-phenyl-1,5-benzodiazepin-3-yl]carbamate

C27H26FN3O4 — CID 10528547

IUPACphenyl N-[7-fluoro-5-(3-methylbutyl)-2,4-dioxo-1-phenyl-1,5-benzodiazepin-3-yl]carbamate
SMILESCC(C)CCN1C(=O)C(NC(=O)Oc2ccccc2)C(=O)N(c2ccccc2)c2ccc(F)cc21
InChIInChI=1S/C27H26FN3O4/c1-18(2)15-16-30-23-17-19(28)13-14-22(23)31(20-9-5-3-6-10-20)26(33)24(25(30)32)29-27(34)35-21-11-7-4-8-12-21/h3-14,17-18,24H,15-16H2,1-2H3,(H,29,34)
InChIKeyAECZDLLKGKMHEU-UHFFFAOYSA-N
MW475.52 g/mol
LogP5.04
Rot. Bonds6

About phenyl N-[7-fluoro-5-(3-methylbutyl)-2,4-dioxo-1-phenyl-1,5-benzodiazepin-3-yl]carbamate

phenyl N-[7-fluoro-5-(3-methylbutyl)-2,4-dioxo-1-phenyl-1,5-benzodiazepin-3-yl]carbamate (PubChem CID 10528547) has the molecular formula C27H26FN3O4 and a molecular weight of 475.52 g/mol. Its IUPAC name is phenyl N-[7-fluoro-5-(3-methylbutyl)-2,4-dioxo-1-phenyl-1,5-benzodiazepin-3-yl]carbamate.

Molecular Properties

Compound Namephenyl N-[7-fluoro-5-(3-methylbutyl)-2,4-dioxo-1-phenyl-1,5-benzodiazepin-3-yl]carbamate
PubChem CID10528547
Molecular FormulaC27H26FN3O4
Molecular Weight475.52 g/mol
Exact Mass475.19
IUPAC Namephenyl N-[7-fluoro-5-(3-methylbutyl)-2,4-dioxo-1-phenyl-1,5-benzodiazepin-3-yl]carbamate
SMILESCC(C)CCN1C(=O)C(NC(=O)Oc2ccccc2)C(=O)N(c2ccccc2)c2ccc(F)cc21
InChIInChI=1S/C27H26FN3O4/c1-18(2)15-16-30-23-17-19(28)13-14-22(23)31(20-9-5-3-6-10-20)26(33)24(25(30)32)29-27(34)35-21-11-7-4-8-12-21/h3-14,17-18,24H,15-16H2,1-2H3,(H,29,34)
InChIKeyAECZDLLKGKMHEU-UHFFFAOYSA-N
XLogP5.04
TPSA78.95 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500475.52
LogP ≤ 55.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

Analyze phenyl N-[7-fluoro-5-(3-methylbutyl)-2,4-dioxo-1-phenyl-1,5-benzodiazepin-3-yl]carbamate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of phenyl N-[7-fluoro-5-(3-methylbutyl)-2,4-dioxo-1-phenyl-1,5-benzodiazepin-3-yl]carbamate?
The IUPAC name of phenyl N-[7-fluoro-5-(3-methylbutyl)-2,4-dioxo-1-phenyl-1,5-benzodiazepin-3-yl]carbamate (CID 10528547) is phenyl N-[7-fluoro-5-(3-methylbutyl)-2,4-dioxo-1-phenyl-1,5-benzodiazepin-3-yl]carbamate.
What is the SMILES notation for phenyl N-[7-fluoro-5-(3-methylbutyl)-2,4-dioxo-1-phenyl-1,5-benzodiazepin-3-yl]carbamate?
The canonical SMILES for phenyl N-[7-fluoro-5-(3-methylbutyl)-2,4-dioxo-1-phenyl-1,5-benzodiazepin-3-yl]carbamate is CC(C)CCN1C(=O)C(NC(=O)Oc2ccccc2)C(=O)N(c2ccccc2)c2ccc(F)cc21.
What is the InChIKey of phenyl N-[7-fluoro-5-(3-methylbutyl)-2,4-dioxo-1-phenyl-1,5-benzodiazepin-3-yl]carbamate?
The InChIKey is AECZDLLKGKMHEU-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H26FN3O4/c1-18(2)15-16-30-23-17-19(28)13-14-22(23)31(20-9-5-3-6-10-20)26(33)24(25(30)32)29-27(34)35-21-11-7-4-8-12-21/h3-14,17-18,24H,15-16H2,1-2H3,(H,29,34).
What are the key properties of phenyl N-[7-fluoro-5-(3-methylbutyl)-2,4-dioxo-1-phenyl-1,5-benzodiazepin-3-yl]carbamate?
phenyl N-[7-fluoro-5-(3-methylbutyl)-2,4-dioxo-1-phenyl-1,5-benzodiazepin-3-yl]carbamate has a molecular weight of 475.52 g/mol, XLogP of 5.04, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for phenyl N-[7-fluoro-5-(3-methylbutyl)-2,4-dioxo-1-phenyl-1,5-benzodiazepin-3-yl]carbamate is sourced from PubChem (CID 10528547), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).