(3S)-3-amino-5-(2-fluorophenyl)-1-(3-methylbutyl)-1,5-benzodiazepine-2,4-dione

C20H22FN3O2 — CID 10689552

IUPAC(3S)-3-amino-5-(2-fluorophenyl)-1-(3-methylbutyl)-1,5-benzodiazepine-2,4-dione
SMILESCC(C)CCN1C(=O)[C@H](N)C(=O)N(c2ccccc2F)c2ccccc21
InChIInChI=1S/C20H22FN3O2/c1-13(2)11-12-23-16-9-5-6-10-17(16)24(20(26)18(22)19(23)25)15-8-4-3-7-14(15)21/h3-10,13,18H,11-12,22H2,1-2H3/t18-/m0/s1
InChIKeyPRZDVFVBNDTXDW-SFHVURJKSA-N
MW355.41 g/mol
LogP3.21
Rot. Bonds4

About (3S)-3-amino-5-(2-fluorophenyl)-1-(3-methylbutyl)-1,5-benzodiazepine-2,4-dione

(3S)-3-amino-5-(2-fluorophenyl)-1-(3-methylbutyl)-1,5-benzodiazepine-2,4-dione (PubChem CID 10689552) has the molecular formula C20H22FN3O2 and a molecular weight of 355.41 g/mol. Its IUPAC name is (3S)-3-amino-5-(2-fluorophenyl)-1-(3-methylbutyl)-1,5-benzodiazepine-2,4-dione.

Molecular Properties

Compound Name(3S)-3-amino-5-(2-fluorophenyl)-1-(3-methylbutyl)-1,5-benzodiazepine-2,4-dione
PubChem CID10689552
Molecular FormulaC20H22FN3O2
Molecular Weight355.41 g/mol
Exact Mass355.17
IUPAC Name(3S)-3-amino-5-(2-fluorophenyl)-1-(3-methylbutyl)-1,5-benzodiazepine-2,4-dione
SMILESCC(C)CCN1C(=O)[C@H](N)C(=O)N(c2ccccc2F)c2ccccc21
InChIInChI=1S/C20H22FN3O2/c1-13(2)11-12-23-16-9-5-6-10-17(16)24(20(26)18(22)19(23)25)15-8-4-3-7-14(15)21/h3-10,13,18H,11-12,22H2,1-2H3/t18-/m0/s1
InChIKeyPRZDVFVBNDTXDW-SFHVURJKSA-N
XLogP3.21
TPSA66.64 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500355.41
LogP ≤ 53.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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 (3S)-3-amino-5-(2-fluorophenyl)-1-(3-methylbutyl)-1,5-benzodiazepine-2,4-dione?
The IUPAC name of (3S)-3-amino-5-(2-fluorophenyl)-1-(3-methylbutyl)-1,5-benzodiazepine-2,4-dione (CID 10689552) is (3S)-3-amino-5-(2-fluorophenyl)-1-(3-methylbutyl)-1,5-benzodiazepine-2,4-dione.
What is the SMILES notation for (3S)-3-amino-5-(2-fluorophenyl)-1-(3-methylbutyl)-1,5-benzodiazepine-2,4-dione?
The canonical SMILES for (3S)-3-amino-5-(2-fluorophenyl)-1-(3-methylbutyl)-1,5-benzodiazepine-2,4-dione is CC(C)CCN1C(=O)[C@H](N)C(=O)N(c2ccccc2F)c2ccccc21.
What is the InChIKey of (3S)-3-amino-5-(2-fluorophenyl)-1-(3-methylbutyl)-1,5-benzodiazepine-2,4-dione?
The InChIKey is PRZDVFVBNDTXDW-SFHVURJKSA-N. The full InChI is InChI=1S/C20H22FN3O2/c1-13(2)11-12-23-16-9-5-6-10-17(16)24(20(26)18(22)19(23)25)15-8-4-3-7-14(15)21/h3-10,13,18H,11-12,22H2,1-2H3/t18-/m0/s1.
What are the key properties of (3S)-3-amino-5-(2-fluorophenyl)-1-(3-methylbutyl)-1,5-benzodiazepine-2,4-dione?
(3S)-3-amino-5-(2-fluorophenyl)-1-(3-methylbutyl)-1,5-benzodiazepine-2,4-dione has a molecular weight of 355.41 g/mol, XLogP of 3.21, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-3-amino-5-(2-fluorophenyl)-1-(3-methylbutyl)-1,5-benzodiazepine-2,4-dione is sourced from PubChem (CID 10689552), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).