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

C26H21ClFN3O4 — CID 14208242

IUPACethyl 2-[3-[(4-chlorobenzoyl)amino]-5-(2-fluorophenyl)-2-oxo-3H-1,4-benzodiazepin-1-yl]acetate
SMILESCCOC(=O)CN1C(=O)C(NC(=O)c2ccc(Cl)cc2)N=C(c2ccccc2F)c2ccccc21
InChIInChI=1S/C26H21ClFN3O4/c1-2-35-22(32)15-31-21-10-6-4-8-19(21)23(18-7-3-5-9-20(18)28)29-24(26(31)34)30-25(33)16-11-13-17(27)14-12-16/h3-14,24H,2,15H2,1H3,(H,30,33)
InChIKeyBMWKQHPGKPJLPG-UHFFFAOYSA-N
MW493.92 g/mol
LogP3.98
Rot. Bonds6

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

ethyl 2-[3-[(4-chlorobenzoyl)amino]-5-(2-fluorophenyl)-2-oxo-3H-1,4-benzodiazepin-1-yl]acetate (PubChem CID 14208242) has the molecular formula C26H21ClFN3O4 and a molecular weight of 493.92 g/mol. Its IUPAC name is ethyl 2-[3-[(4-chlorobenzoyl)amino]-5-(2-fluorophenyl)-2-oxo-3H-1,4-benzodiazepin-1-yl]acetate.

Molecular Properties

Compound Nameethyl 2-[3-[(4-chlorobenzoyl)amino]-5-(2-fluorophenyl)-2-oxo-3H-1,4-benzodiazepin-1-yl]acetate
PubChem CID14208242
Molecular FormulaC26H21ClFN3O4
Molecular Weight493.92 g/mol
Exact Mass493.12
IUPAC Nameethyl 2-[3-[(4-chlorobenzoyl)amino]-5-(2-fluorophenyl)-2-oxo-3H-1,4-benzodiazepin-1-yl]acetate
SMILESCCOC(=O)CN1C(=O)C(NC(=O)c2ccc(Cl)cc2)N=C(c2ccccc2F)c2ccccc21
InChIInChI=1S/C26H21ClFN3O4/c1-2-35-22(32)15-31-21-10-6-4-8-19(21)23(18-7-3-5-9-20(18)28)29-24(26(31)34)30-25(33)16-11-13-17(27)14-12-16/h3-14,24H,2,15H2,1H3,(H,30,33)
InChIKeyBMWKQHPGKPJLPG-UHFFFAOYSA-N
XLogP3.98
TPSA88.07 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500493.92
LogP ≤ 53.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of ethyl 2-[3-[(4-chlorobenzoyl)amino]-5-(2-fluorophenyl)-2-oxo-3H-1,4-benzodiazepin-1-yl]acetate?
The IUPAC name of ethyl 2-[3-[(4-chlorobenzoyl)amino]-5-(2-fluorophenyl)-2-oxo-3H-1,4-benzodiazepin-1-yl]acetate (CID 14208242) is ethyl 2-[3-[(4-chlorobenzoyl)amino]-5-(2-fluorophenyl)-2-oxo-3H-1,4-benzodiazepin-1-yl]acetate.
What is the SMILES notation for ethyl 2-[3-[(4-chlorobenzoyl)amino]-5-(2-fluorophenyl)-2-oxo-3H-1,4-benzodiazepin-1-yl]acetate?
The canonical SMILES for ethyl 2-[3-[(4-chlorobenzoyl)amino]-5-(2-fluorophenyl)-2-oxo-3H-1,4-benzodiazepin-1-yl]acetate is CCOC(=O)CN1C(=O)C(NC(=O)c2ccc(Cl)cc2)N=C(c2ccccc2F)c2ccccc21.
What is the InChIKey of ethyl 2-[3-[(4-chlorobenzoyl)amino]-5-(2-fluorophenyl)-2-oxo-3H-1,4-benzodiazepin-1-yl]acetate?
The InChIKey is BMWKQHPGKPJLPG-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H21ClFN3O4/c1-2-35-22(32)15-31-21-10-6-4-8-19(21)23(18-7-3-5-9-20(18)28)29-24(26(31)34)30-25(33)16-11-13-17(27)14-12-16/h3-14,24H,2,15H2,1H3,(H,30,33).
What are the key properties of ethyl 2-[3-[(4-chlorobenzoyl)amino]-5-(2-fluorophenyl)-2-oxo-3H-1,4-benzodiazepin-1-yl]acetate?
ethyl 2-[3-[(4-chlorobenzoyl)amino]-5-(2-fluorophenyl)-2-oxo-3H-1,4-benzodiazepin-1-yl]acetate has a molecular weight of 493.92 g/mol, XLogP of 3.98, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[3-[(4-chlorobenzoyl)amino]-5-(2-fluorophenyl)-2-oxo-3H-1,4-benzodiazepin-1-yl]acetate is sourced from PubChem (CID 14208242), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).