3-(2,3-dihydropyridin-5-yl)-2H-1,4-benzodiazepine

C14H13N3 — CID 69325564

IUPAC3-(2,3-dihydropyridin-5-yl)-2H-1,4-benzodiazepine
SMILESC1=NCCC=C1C1=NC=c2ccccc2=NC1
InChIInChI=1S/C14H13N3/c1-2-6-13-12(4-1)9-16-14(10-17-13)11-5-3-7-15-8-11/h1-2,4-6,8-9H,3,7,10H2
InChIKeyYPAFHAMBBGLGOC-UHFFFAOYSA-N
MW223.28 g/mol
LogP0.90
Rot. Bonds1

About 3-(2,3-dihydropyridin-5-yl)-2H-1,4-benzodiazepine

3-(2,3-dihydropyridin-5-yl)-2H-1,4-benzodiazepine (PubChem CID 69325564) has the molecular formula C14H13N3 and a molecular weight of 223.28 g/mol. Its IUPAC name is 3-(2,3-dihydropyridin-5-yl)-2H-1,4-benzodiazepine.

Molecular Properties

Compound Name3-(2,3-dihydropyridin-5-yl)-2H-1,4-benzodiazepine
PubChem CID69325564
Molecular FormulaC14H13N3
Molecular Weight223.28 g/mol
Exact Mass223.11
IUPAC Name3-(2,3-dihydropyridin-5-yl)-2H-1,4-benzodiazepine
SMILESC1=NCCC=C1C1=NC=c2ccccc2=NC1
InChIInChI=1S/C14H13N3/c1-2-6-13-12(4-1)9-16-14(10-17-13)11-5-3-7-15-8-11/h1-2,4-6,8-9H,3,7,10H2
InChIKeyYPAFHAMBBGLGOC-UHFFFAOYSA-N
XLogP0.90
TPSA37.08 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500223.28
LogP ≤ 50.90
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3-(2,3-dihydropyridin-5-yl)-2H-1,4-benzodiazepine?
The IUPAC name of 3-(2,3-dihydropyridin-5-yl)-2H-1,4-benzodiazepine (CID 69325564) is 3-(2,3-dihydropyridin-5-yl)-2H-1,4-benzodiazepine.
What is the SMILES notation for 3-(2,3-dihydropyridin-5-yl)-2H-1,4-benzodiazepine?
The canonical SMILES for 3-(2,3-dihydropyridin-5-yl)-2H-1,4-benzodiazepine is C1=NCCC=C1C1=NC=c2ccccc2=NC1.
What is the InChIKey of 3-(2,3-dihydropyridin-5-yl)-2H-1,4-benzodiazepine?
The InChIKey is YPAFHAMBBGLGOC-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H13N3/c1-2-6-13-12(4-1)9-16-14(10-17-13)11-5-3-7-15-8-11/h1-2,4-6,8-9H,3,7,10H2.
What are the key properties of 3-(2,3-dihydropyridin-5-yl)-2H-1,4-benzodiazepine?
3-(2,3-dihydropyridin-5-yl)-2H-1,4-benzodiazepine has a molecular weight of 223.28 g/mol, XLogP of 0.90, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2,3-dihydropyridin-5-yl)-2H-1,4-benzodiazepine is sourced from PubChem (CID 69325564), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).