ethyl 7,8-dichloro-2-(2-ethoxy-2-oxoethyl)-2,5-dihydro-1H-1,5-benzodiazepine-3-carboxylate

C16H18Cl2N2O4 — CID 45278346

IUPACethyl 7,8-dichloro-2-(2-ethoxy-2-oxoethyl)-2,5-dihydro-1H-1,5-benzodiazepine-3-carboxylate
SMILESCCOC(=O)CC1Nc2cc(Cl)c(Cl)cc2NC=C1C(=O)OCC
InChIInChI=1S/C16H18Cl2N2O4/c1-3-23-15(21)7-12-9(16(22)24-4-2)8-19-13-5-10(17)11(18)6-14(13)20-12/h5-6,8,12,19-20H,3-4,7H2,1-2H3
InChIKeySGRLTYQRPNJURW-UHFFFAOYSA-N
MW373.24 g/mol
LogP3.60
Rot. Bonds5

About ethyl 7,8-dichloro-2-(2-ethoxy-2-oxoethyl)-2,5-dihydro-1H-1,5-benzodiazepine-3-carboxylate

ethyl 7,8-dichloro-2-(2-ethoxy-2-oxoethyl)-2,5-dihydro-1H-1,5-benzodiazepine-3-carboxylate (PubChem CID 45278346) has the molecular formula C16H18Cl2N2O4 and a molecular weight of 373.24 g/mol. Its IUPAC name is ethyl 7,8-dichloro-2-(2-ethoxy-2-oxoethyl)-2,5-dihydro-1H-1,5-benzodiazepine-3-carboxylate.

Molecular Properties

Compound Nameethyl 7,8-dichloro-2-(2-ethoxy-2-oxoethyl)-2,5-dihydro-1H-1,5-benzodiazepine-3-carboxylate
PubChem CID45278346
Molecular FormulaC16H18Cl2N2O4
Molecular Weight373.24 g/mol
Exact Mass372.06
IUPAC Nameethyl 7,8-dichloro-2-(2-ethoxy-2-oxoethyl)-2,5-dihydro-1H-1,5-benzodiazepine-3-carboxylate
SMILESCCOC(=O)CC1Nc2cc(Cl)c(Cl)cc2NC=C1C(=O)OCC
InChIInChI=1S/C16H18Cl2N2O4/c1-3-23-15(21)7-12-9(16(22)24-4-2)8-19-13-5-10(17)11(18)6-14(13)20-12/h5-6,8,12,19-20H,3-4,7H2,1-2H3
InChIKeySGRLTYQRPNJURW-UHFFFAOYSA-N
XLogP3.60
TPSA76.66 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500373.24
LogP ≤ 53.60
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze ethyl 7,8-dichloro-2-(2-ethoxy-2-oxoethyl)-2,5-dihydro-1H-1,5-benzodiazepine-3-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of ethyl 7,8-dichloro-2-(2-ethoxy-2-oxoethyl)-2,5-dihydro-1H-1,5-benzodiazepine-3-carboxylate?
The IUPAC name of ethyl 7,8-dichloro-2-(2-ethoxy-2-oxoethyl)-2,5-dihydro-1H-1,5-benzodiazepine-3-carboxylate (CID 45278346) is ethyl 7,8-dichloro-2-(2-ethoxy-2-oxoethyl)-2,5-dihydro-1H-1,5-benzodiazepine-3-carboxylate.
What is the SMILES notation for ethyl 7,8-dichloro-2-(2-ethoxy-2-oxoethyl)-2,5-dihydro-1H-1,5-benzodiazepine-3-carboxylate?
The canonical SMILES for ethyl 7,8-dichloro-2-(2-ethoxy-2-oxoethyl)-2,5-dihydro-1H-1,5-benzodiazepine-3-carboxylate is CCOC(=O)CC1Nc2cc(Cl)c(Cl)cc2NC=C1C(=O)OCC.
What is the InChIKey of ethyl 7,8-dichloro-2-(2-ethoxy-2-oxoethyl)-2,5-dihydro-1H-1,5-benzodiazepine-3-carboxylate?
The InChIKey is SGRLTYQRPNJURW-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H18Cl2N2O4/c1-3-23-15(21)7-12-9(16(22)24-4-2)8-19-13-5-10(17)11(18)6-14(13)20-12/h5-6,8,12,19-20H,3-4,7H2,1-2H3.
What are the key properties of ethyl 7,8-dichloro-2-(2-ethoxy-2-oxoethyl)-2,5-dihydro-1H-1,5-benzodiazepine-3-carboxylate?
ethyl 7,8-dichloro-2-(2-ethoxy-2-oxoethyl)-2,5-dihydro-1H-1,5-benzodiazepine-3-carboxylate has a molecular weight of 373.24 g/mol, XLogP of 3.60, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 7,8-dichloro-2-(2-ethoxy-2-oxoethyl)-2,5-dihydro-1H-1,5-benzodiazepine-3-carboxylate is sourced from PubChem (CID 45278346), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).