N-[2-(2-fluorophenyl)ethyl]-4-(4-methoxyphenyl)-2,5-dioxo-1,3-dihydro-1,4-benzodiazepine-3-carboxamide

C25H22FN3O4 — CID 53384180

IUPACN-[2-(2-fluorophenyl)ethyl]-4-(4-methoxyphenyl)-2,5-dioxo-1,3-dihydro-1,4-benzodiazepine-3-carboxamide
SMILESCOc1ccc(N2C(=O)c3ccccc3NC(=O)C2C(=O)NCCc2ccccc2F)cc1
InChIInChI=1S/C25H22FN3O4/c1-33-18-12-10-17(11-13-18)29-22(23(30)27-15-14-16-6-2-4-8-20(16)26)24(31)28-21-9-5-3-7-19(21)25(29)32/h2-13,22H,14-15H2,1H3,(H,27,30)(H,28,31)
InChIKeyVHRREINSNGAPSW-UHFFFAOYSA-N
MW447.47 g/mol
LogP3.16
Rot. Bonds6

About N-[2-(2-fluorophenyl)ethyl]-4-(4-methoxyphenyl)-2,5-dioxo-1,3-dihydro-1,4-benzodiazepine-3-carboxamide

N-[2-(2-fluorophenyl)ethyl]-4-(4-methoxyphenyl)-2,5-dioxo-1,3-dihydro-1,4-benzodiazepine-3-carboxamide (PubChem CID 53384180) has the molecular formula C25H22FN3O4 and a molecular weight of 447.47 g/mol. Its IUPAC name is N-[2-(2-fluorophenyl)ethyl]-4-(4-methoxyphenyl)-2,5-dioxo-1,3-dihydro-1,4-benzodiazepine-3-carboxamide.

Molecular Properties

Compound NameN-[2-(2-fluorophenyl)ethyl]-4-(4-methoxyphenyl)-2,5-dioxo-1,3-dihydro-1,4-benzodiazepine-3-carboxamide
PubChem CID53384180
Molecular FormulaC25H22FN3O4
Molecular Weight447.47 g/mol
Exact Mass447.16
IUPAC NameN-[2-(2-fluorophenyl)ethyl]-4-(4-methoxyphenyl)-2,5-dioxo-1,3-dihydro-1,4-benzodiazepine-3-carboxamide
SMILESCOc1ccc(N2C(=O)c3ccccc3NC(=O)C2C(=O)NCCc2ccccc2F)cc1
InChIInChI=1S/C25H22FN3O4/c1-33-18-12-10-17(11-13-18)29-22(23(30)27-15-14-16-6-2-4-8-20(16)26)24(31)28-21-9-5-3-7-19(21)25(29)32/h2-13,22H,14-15H2,1H3,(H,27,30)(H,28,31)
InChIKeyVHRREINSNGAPSW-UHFFFAOYSA-N
XLogP3.16
TPSA87.74 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500447.47
LogP ≤ 53.16
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-[2-(2-fluorophenyl)ethyl]-4-(4-methoxyphenyl)-2,5-dioxo-1,3-dihydro-1,4-benzodiazepine-3-carboxamide?
The IUPAC name of N-[2-(2-fluorophenyl)ethyl]-4-(4-methoxyphenyl)-2,5-dioxo-1,3-dihydro-1,4-benzodiazepine-3-carboxamide (CID 53384180) is N-[2-(2-fluorophenyl)ethyl]-4-(4-methoxyphenyl)-2,5-dioxo-1,3-dihydro-1,4-benzodiazepine-3-carboxamide.
What is the SMILES notation for N-[2-(2-fluorophenyl)ethyl]-4-(4-methoxyphenyl)-2,5-dioxo-1,3-dihydro-1,4-benzodiazepine-3-carboxamide?
The canonical SMILES for N-[2-(2-fluorophenyl)ethyl]-4-(4-methoxyphenyl)-2,5-dioxo-1,3-dihydro-1,4-benzodiazepine-3-carboxamide is COc1ccc(N2C(=O)c3ccccc3NC(=O)C2C(=O)NCCc2ccccc2F)cc1.
What is the InChIKey of N-[2-(2-fluorophenyl)ethyl]-4-(4-methoxyphenyl)-2,5-dioxo-1,3-dihydro-1,4-benzodiazepine-3-carboxamide?
The InChIKey is VHRREINSNGAPSW-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H22FN3O4/c1-33-18-12-10-17(11-13-18)29-22(23(30)27-15-14-16-6-2-4-8-20(16)26)24(31)28-21-9-5-3-7-19(21)25(29)32/h2-13,22H,14-15H2,1H3,(H,27,30)(H,28,31).
What are the key properties of N-[2-(2-fluorophenyl)ethyl]-4-(4-methoxyphenyl)-2,5-dioxo-1,3-dihydro-1,4-benzodiazepine-3-carboxamide?
N-[2-(2-fluorophenyl)ethyl]-4-(4-methoxyphenyl)-2,5-dioxo-1,3-dihydro-1,4-benzodiazepine-3-carboxamide has a molecular weight of 447.47 g/mol, XLogP of 3.16, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(2-fluorophenyl)ethyl]-4-(4-methoxyphenyl)-2,5-dioxo-1,3-dihydro-1,4-benzodiazepine-3-carboxamide is sourced from PubChem (CID 53384180), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).