2-[(3S)-3-amino-5-(2-fluorophenyl)-2-oxo-3H-1,4-benzodiazepin-1-yl]ethyl acetate

C19H18FN3O3 — CID 14800340

IUPAC2-[(3S)-3-amino-5-(2-fluorophenyl)-2-oxo-3H-1,4-benzodiazepin-1-yl]ethyl acetate
SMILESCC(=O)OCCN1C(=O)[C@@H](N)N=C(c2ccccc2F)c2ccccc21
InChIInChI=1S/C19H18FN3O3/c1-12(24)26-11-10-23-16-9-5-3-7-14(16)17(22-18(21)19(23)25)13-6-2-4-8-15(13)20/h2-9,18H,10-11,21H2,1H3/t18-/m0/s1
InChIKeyUNFDTPXDAAWSNG-SFHVURJKSA-N
MW355.37 g/mol
LogP1.86
Rot. Bonds4

About 2-[(3S)-3-amino-5-(2-fluorophenyl)-2-oxo-3H-1,4-benzodiazepin-1-yl]ethyl acetate

2-[(3S)-3-amino-5-(2-fluorophenyl)-2-oxo-3H-1,4-benzodiazepin-1-yl]ethyl acetate (PubChem CID 14800340) has the molecular formula C19H18FN3O3 and a molecular weight of 355.37 g/mol. Its IUPAC name is 2-[(3S)-3-amino-5-(2-fluorophenyl)-2-oxo-3H-1,4-benzodiazepin-1-yl]ethyl acetate.

Molecular Properties

Compound Name2-[(3S)-3-amino-5-(2-fluorophenyl)-2-oxo-3H-1,4-benzodiazepin-1-yl]ethyl acetate
PubChem CID14800340
Molecular FormulaC19H18FN3O3
Molecular Weight355.37 g/mol
Exact Mass355.13
IUPAC Name2-[(3S)-3-amino-5-(2-fluorophenyl)-2-oxo-3H-1,4-benzodiazepin-1-yl]ethyl acetate
SMILESCC(=O)OCCN1C(=O)[C@@H](N)N=C(c2ccccc2F)c2ccccc21
InChIInChI=1S/C19H18FN3O3/c1-12(24)26-11-10-23-16-9-5-3-7-14(16)17(22-18(21)19(23)25)13-6-2-4-8-15(13)20/h2-9,18H,10-11,21H2,1H3/t18-/m0/s1
InChIKeyUNFDTPXDAAWSNG-SFHVURJKSA-N
XLogP1.86
TPSA84.99 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500355.37
LogP ≤ 51.86
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-[(3S)-3-amino-5-(2-fluorophenyl)-2-oxo-3H-1,4-benzodiazepin-1-yl]ethyl acetate?
The IUPAC name of 2-[(3S)-3-amino-5-(2-fluorophenyl)-2-oxo-3H-1,4-benzodiazepin-1-yl]ethyl acetate (CID 14800340) is 2-[(3S)-3-amino-5-(2-fluorophenyl)-2-oxo-3H-1,4-benzodiazepin-1-yl]ethyl acetate.
What is the SMILES notation for 2-[(3S)-3-amino-5-(2-fluorophenyl)-2-oxo-3H-1,4-benzodiazepin-1-yl]ethyl acetate?
The canonical SMILES for 2-[(3S)-3-amino-5-(2-fluorophenyl)-2-oxo-3H-1,4-benzodiazepin-1-yl]ethyl acetate is CC(=O)OCCN1C(=O)[C@@H](N)N=C(c2ccccc2F)c2ccccc21.
What is the InChIKey of 2-[(3S)-3-amino-5-(2-fluorophenyl)-2-oxo-3H-1,4-benzodiazepin-1-yl]ethyl acetate?
The InChIKey is UNFDTPXDAAWSNG-SFHVURJKSA-N. The full InChI is InChI=1S/C19H18FN3O3/c1-12(24)26-11-10-23-16-9-5-3-7-14(16)17(22-18(21)19(23)25)13-6-2-4-8-15(13)20/h2-9,18H,10-11,21H2,1H3/t18-/m0/s1.
What are the key properties of 2-[(3S)-3-amino-5-(2-fluorophenyl)-2-oxo-3H-1,4-benzodiazepin-1-yl]ethyl acetate?
2-[(3S)-3-amino-5-(2-fluorophenyl)-2-oxo-3H-1,4-benzodiazepin-1-yl]ethyl acetate has a molecular weight of 355.37 g/mol, XLogP of 1.86, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3S)-3-amino-5-(2-fluorophenyl)-2-oxo-3H-1,4-benzodiazepin-1-yl]ethyl acetate is sourced from PubChem (CID 14800340), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).