5-ethoxy-7-phenyl-2,3-dihydro-1H-1,4-diazepine

C13H16N2O — CID 12834621

IUPAC5-ethoxy-7-phenyl-2,3-dihydro-1H-1,4-diazepine
SMILESCCOC1=NCCNC(c2ccccc2)=C1
InChIInChI=1S/C13H16N2O/c1-2-16-13-10-12(14-8-9-15-13)11-6-4-3-5-7-11/h3-7,10,14H,2,8-9H2,1H3
InChIKeyXDVQKVNILNZRFH-UHFFFAOYSA-N
MW216.28 g/mol
LogP2.07
Rot. Bonds2

About 5-ethoxy-7-phenyl-2,3-dihydro-1H-1,4-diazepine

5-ethoxy-7-phenyl-2,3-dihydro-1H-1,4-diazepine (PubChem CID 12834621) has the molecular formula C13H16N2O and a molecular weight of 216.28 g/mol. Its IUPAC name is 5-ethoxy-7-phenyl-2,3-dihydro-1H-1,4-diazepine.

Molecular Properties

Compound Name5-ethoxy-7-phenyl-2,3-dihydro-1H-1,4-diazepine
PubChem CID12834621
Molecular FormulaC13H16N2O
Molecular Weight216.28 g/mol
Exact Mass216.13
IUPAC Name5-ethoxy-7-phenyl-2,3-dihydro-1H-1,4-diazepine
SMILESCCOC1=NCCNC(c2ccccc2)=C1
InChIInChI=1S/C13H16N2O/c1-2-16-13-10-12(14-8-9-15-13)11-6-4-3-5-7-11/h3-7,10,14H,2,8-9H2,1H3
InChIKeyXDVQKVNILNZRFH-UHFFFAOYSA-N
XLogP2.07
TPSA33.62 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500216.28
LogP ≤ 52.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 5-ethoxy-7-phenyl-2,3-dihydro-1H-1,4-diazepine?
The IUPAC name of 5-ethoxy-7-phenyl-2,3-dihydro-1H-1,4-diazepine (CID 12834621) is 5-ethoxy-7-phenyl-2,3-dihydro-1H-1,4-diazepine.
What is the SMILES notation for 5-ethoxy-7-phenyl-2,3-dihydro-1H-1,4-diazepine?
The canonical SMILES for 5-ethoxy-7-phenyl-2,3-dihydro-1H-1,4-diazepine is CCOC1=NCCNC(c2ccccc2)=C1.
What is the InChIKey of 5-ethoxy-7-phenyl-2,3-dihydro-1H-1,4-diazepine?
The InChIKey is XDVQKVNILNZRFH-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16N2O/c1-2-16-13-10-12(14-8-9-15-13)11-6-4-3-5-7-11/h3-7,10,14H,2,8-9H2,1H3.
What are the key properties of 5-ethoxy-7-phenyl-2,3-dihydro-1H-1,4-diazepine?
5-ethoxy-7-phenyl-2,3-dihydro-1H-1,4-diazepine has a molecular weight of 216.28 g/mol, XLogP of 2.07, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-ethoxy-7-phenyl-2,3-dihydro-1H-1,4-diazepine is sourced from PubChem (CID 12834621), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).