methyl 1-methyl-5-phenyl-2,3-dihydro-1,4-benzodiazepine-7-carboxylate

C18H18N2O2 — CID 15287896

IUPACmethyl 1-methyl-5-phenyl-2,3-dihydro-1,4-benzodiazepine-7-carboxylate
SMILESCOC(=O)c1ccc2c(c1)C(c1ccccc1)=NCCN2C
InChIInChI=1S/C18H18N2O2/c1-20-11-10-19-17(13-6-4-3-5-7-13)15-12-14(18(21)22-2)8-9-16(15)20/h3-9,12H,10-11H2,1-2H3
InChIKeyFTUWIPXYEDLUFE-UHFFFAOYSA-N
MW294.35 g/mol
LogP2.76
Rot. Bonds2

About methyl 1-methyl-5-phenyl-2,3-dihydro-1,4-benzodiazepine-7-carboxylate

methyl 1-methyl-5-phenyl-2,3-dihydro-1,4-benzodiazepine-7-carboxylate (PubChem CID 15287896) has the molecular formula C18H18N2O2 and a molecular weight of 294.35 g/mol. Its IUPAC name is methyl 1-methyl-5-phenyl-2,3-dihydro-1,4-benzodiazepine-7-carboxylate.

Molecular Properties

Compound Namemethyl 1-methyl-5-phenyl-2,3-dihydro-1,4-benzodiazepine-7-carboxylate
PubChem CID15287896
Molecular FormulaC18H18N2O2
Molecular Weight294.35 g/mol
Exact Mass294.14
IUPAC Namemethyl 1-methyl-5-phenyl-2,3-dihydro-1,4-benzodiazepine-7-carboxylate
SMILESCOC(=O)c1ccc2c(c1)C(c1ccccc1)=NCCN2C
InChIInChI=1S/C18H18N2O2/c1-20-11-10-19-17(13-6-4-3-5-7-13)15-12-14(18(21)22-2)8-9-16(15)20/h3-9,12H,10-11H2,1-2H3
InChIKeyFTUWIPXYEDLUFE-UHFFFAOYSA-N
XLogP2.76
TPSA41.90 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500294.35
LogP ≤ 52.76
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of methyl 1-methyl-5-phenyl-2,3-dihydro-1,4-benzodiazepine-7-carboxylate?
The IUPAC name of methyl 1-methyl-5-phenyl-2,3-dihydro-1,4-benzodiazepine-7-carboxylate (CID 15287896) is methyl 1-methyl-5-phenyl-2,3-dihydro-1,4-benzodiazepine-7-carboxylate.
What is the SMILES notation for methyl 1-methyl-5-phenyl-2,3-dihydro-1,4-benzodiazepine-7-carboxylate?
The canonical SMILES for methyl 1-methyl-5-phenyl-2,3-dihydro-1,4-benzodiazepine-7-carboxylate is COC(=O)c1ccc2c(c1)C(c1ccccc1)=NCCN2C.
What is the InChIKey of methyl 1-methyl-5-phenyl-2,3-dihydro-1,4-benzodiazepine-7-carboxylate?
The InChIKey is FTUWIPXYEDLUFE-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18N2O2/c1-20-11-10-19-17(13-6-4-3-5-7-13)15-12-14(18(21)22-2)8-9-16(15)20/h3-9,12H,10-11H2,1-2H3.
What are the key properties of methyl 1-methyl-5-phenyl-2,3-dihydro-1,4-benzodiazepine-7-carboxylate?
methyl 1-methyl-5-phenyl-2,3-dihydro-1,4-benzodiazepine-7-carboxylate has a molecular weight of 294.35 g/mol, XLogP of 2.76, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 1-methyl-5-phenyl-2,3-dihydro-1,4-benzodiazepine-7-carboxylate is sourced from PubChem (CID 15287896), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).