ethyl 2-(7,8-diethoxy-2-oxo-5-phenyl-3H-1,4-benzodiazepin-1-yl)acetate

C23H26N2O5 — CID 86760520

IUPACethyl 2-(7,8-diethoxy-2-oxo-5-phenyl-3H-1,4-benzodiazepin-1-yl)acetate
SMILESCCOC(=O)CN1C(=O)CN=C(c2ccccc2)c2cc(OCC)c(OCC)cc21
InChIInChI=1S/C23H26N2O5/c1-4-28-19-12-17-18(13-20(19)29-5-2)25(15-22(27)30-6-3)21(26)14-24-23(17)16-10-8-7-9-11-16/h7-13H,4-6,14-15H2,1-3H3
InChIKeyIRSNKBQBTFWNAN-UHFFFAOYSA-N
MW410.47 g/mol
LogP3.23
Rot. Bonds8

About ethyl 2-(7,8-diethoxy-2-oxo-5-phenyl-3H-1,4-benzodiazepin-1-yl)acetate

ethyl 2-(7,8-diethoxy-2-oxo-5-phenyl-3H-1,4-benzodiazepin-1-yl)acetate (PubChem CID 86760520) has the molecular formula C23H26N2O5 and a molecular weight of 410.47 g/mol. Its IUPAC name is ethyl 2-(7,8-diethoxy-2-oxo-5-phenyl-3H-1,4-benzodiazepin-1-yl)acetate.

Molecular Properties

Compound Nameethyl 2-(7,8-diethoxy-2-oxo-5-phenyl-3H-1,4-benzodiazepin-1-yl)acetate
PubChem CID86760520
Molecular FormulaC23H26N2O5
Molecular Weight410.47 g/mol
Exact Mass410.18
IUPAC Nameethyl 2-(7,8-diethoxy-2-oxo-5-phenyl-3H-1,4-benzodiazepin-1-yl)acetate
SMILESCCOC(=O)CN1C(=O)CN=C(c2ccccc2)c2cc(OCC)c(OCC)cc21
InChIInChI=1S/C23H26N2O5/c1-4-28-19-12-17-18(13-20(19)29-5-2)25(15-22(27)30-6-3)21(26)14-24-23(17)16-10-8-7-9-11-16/h7-13H,4-6,14-15H2,1-3H3
InChIKeyIRSNKBQBTFWNAN-UHFFFAOYSA-N
XLogP3.23
TPSA77.43 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500410.47
LogP ≤ 53.23
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of ethyl 2-(7,8-diethoxy-2-oxo-5-phenyl-3H-1,4-benzodiazepin-1-yl)acetate?
The IUPAC name of ethyl 2-(7,8-diethoxy-2-oxo-5-phenyl-3H-1,4-benzodiazepin-1-yl)acetate (CID 86760520) is ethyl 2-(7,8-diethoxy-2-oxo-5-phenyl-3H-1,4-benzodiazepin-1-yl)acetate.
What is the SMILES notation for ethyl 2-(7,8-diethoxy-2-oxo-5-phenyl-3H-1,4-benzodiazepin-1-yl)acetate?
The canonical SMILES for ethyl 2-(7,8-diethoxy-2-oxo-5-phenyl-3H-1,4-benzodiazepin-1-yl)acetate is CCOC(=O)CN1C(=O)CN=C(c2ccccc2)c2cc(OCC)c(OCC)cc21.
What is the InChIKey of ethyl 2-(7,8-diethoxy-2-oxo-5-phenyl-3H-1,4-benzodiazepin-1-yl)acetate?
The InChIKey is IRSNKBQBTFWNAN-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H26N2O5/c1-4-28-19-12-17-18(13-20(19)29-5-2)25(15-22(27)30-6-3)21(26)14-24-23(17)16-10-8-7-9-11-16/h7-13H,4-6,14-15H2,1-3H3.
What are the key properties of ethyl 2-(7,8-diethoxy-2-oxo-5-phenyl-3H-1,4-benzodiazepin-1-yl)acetate?
ethyl 2-(7,8-diethoxy-2-oxo-5-phenyl-3H-1,4-benzodiazepin-1-yl)acetate has a molecular weight of 410.47 g/mol, XLogP of 3.23, 8 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-(7,8-diethoxy-2-oxo-5-phenyl-3H-1,4-benzodiazepin-1-yl)acetate is sourced from PubChem (CID 86760520), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).