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

C19H18FN3O3 — CID 18631846

IUPACethyl 2-[(3R)-3-amino-5-(2-fluorophenyl)-2-oxo-3H-1,4-benzodiazepin-1-yl]acetate
SMILESCCOC(=O)CN1C(=O)[C@H](N)N=C(c2ccccc2F)c2ccccc21
InChIInChI=1S/C19H18FN3O3/c1-2-26-16(24)11-23-15-10-6-4-8-13(15)17(22-18(21)19(23)25)12-7-3-5-9-14(12)20/h3-10,18H,2,11,21H2,1H3/t18-/m1/s1
InChIKeyKAGODGGQVZAMQT-GOSISDBHSA-N
MW355.37 g/mol
LogP1.86
Rot. Bonds4

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

ethyl 2-[(3R)-3-amino-5-(2-fluorophenyl)-2-oxo-3H-1,4-benzodiazepin-1-yl]acetate (PubChem CID 18631846) has the molecular formula C19H18FN3O3 and a molecular weight of 355.37 g/mol. Its IUPAC name is ethyl 2-[(3R)-3-amino-5-(2-fluorophenyl)-2-oxo-3H-1,4-benzodiazepin-1-yl]acetate.

Molecular Properties

Compound Nameethyl 2-[(3R)-3-amino-5-(2-fluorophenyl)-2-oxo-3H-1,4-benzodiazepin-1-yl]acetate
PubChem CID18631846
Molecular FormulaC19H18FN3O3
Molecular Weight355.37 g/mol
Exact Mass355.13
IUPAC Nameethyl 2-[(3R)-3-amino-5-(2-fluorophenyl)-2-oxo-3H-1,4-benzodiazepin-1-yl]acetate
SMILESCCOC(=O)CN1C(=O)[C@H](N)N=C(c2ccccc2F)c2ccccc21
InChIInChI=1S/C19H18FN3O3/c1-2-26-16(24)11-23-15-10-6-4-8-13(15)17(22-18(21)19(23)25)12-7-3-5-9-14(12)20/h3-10,18H,2,11,21H2,1H3/t18-/m1/s1
InChIKeyKAGODGGQVZAMQT-GOSISDBHSA-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 ethyl 2-[(3R)-3-amino-5-(2-fluorophenyl)-2-oxo-3H-1,4-benzodiazepin-1-yl]acetate?
The IUPAC name of ethyl 2-[(3R)-3-amino-5-(2-fluorophenyl)-2-oxo-3H-1,4-benzodiazepin-1-yl]acetate (CID 18631846) is ethyl 2-[(3R)-3-amino-5-(2-fluorophenyl)-2-oxo-3H-1,4-benzodiazepin-1-yl]acetate.
What is the SMILES notation for ethyl 2-[(3R)-3-amino-5-(2-fluorophenyl)-2-oxo-3H-1,4-benzodiazepin-1-yl]acetate?
The canonical SMILES for ethyl 2-[(3R)-3-amino-5-(2-fluorophenyl)-2-oxo-3H-1,4-benzodiazepin-1-yl]acetate is CCOC(=O)CN1C(=O)[C@H](N)N=C(c2ccccc2F)c2ccccc21.
What is the InChIKey of ethyl 2-[(3R)-3-amino-5-(2-fluorophenyl)-2-oxo-3H-1,4-benzodiazepin-1-yl]acetate?
The InChIKey is KAGODGGQVZAMQT-GOSISDBHSA-N. The full InChI is InChI=1S/C19H18FN3O3/c1-2-26-16(24)11-23-15-10-6-4-8-13(15)17(22-18(21)19(23)25)12-7-3-5-9-14(12)20/h3-10,18H,2,11,21H2,1H3/t18-/m1/s1.
What are the key properties of ethyl 2-[(3R)-3-amino-5-(2-fluorophenyl)-2-oxo-3H-1,4-benzodiazepin-1-yl]acetate?
ethyl 2-[(3R)-3-amino-5-(2-fluorophenyl)-2-oxo-3H-1,4-benzodiazepin-1-yl]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 ethyl 2-[(3R)-3-amino-5-(2-fluorophenyl)-2-oxo-3H-1,4-benzodiazepin-1-yl]acetate is sourced from PubChem (CID 18631846), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).