5,7-di(cyclohexa-1,3-dien-1-yl)-1H-1,4-diazepine

C17H18N2 — CID 53440780

IUPAC5,7-di(cyclohexa-1,3-dien-1-yl)-1H-1,4-diazepine
SMILESC1=CCCC(C2=CC(C3=CC=CCC3)=NC=CN2)=C1
InChIInChI=1S/C17H18N2/c1-3-7-14(8-4-1)16-13-17(19-12-11-18-16)15-9-5-2-6-10-15/h1-3,5,7,9,11-13,18H,4,6,8,10H2
InChIKeyHVLLLXRCENLDMI-UHFFFAOYSA-N
MW250.35 g/mol
LogP3.94
Rot. Bonds2

About 5,7-di(cyclohexa-1,3-dien-1-yl)-1H-1,4-diazepine

5,7-di(cyclohexa-1,3-dien-1-yl)-1H-1,4-diazepine (PubChem CID 53440780) has the molecular formula C17H18N2 and a molecular weight of 250.35 g/mol. Its IUPAC name is 5,7-di(cyclohexa-1,3-dien-1-yl)-1H-1,4-diazepine.

Molecular Properties

Compound Name5,7-di(cyclohexa-1,3-dien-1-yl)-1H-1,4-diazepine
PubChem CID53440780
Molecular FormulaC17H18N2
Molecular Weight250.35 g/mol
Exact Mass250.15
IUPAC Name5,7-di(cyclohexa-1,3-dien-1-yl)-1H-1,4-diazepine
SMILESC1=CCCC(C2=CC(C3=CC=CCC3)=NC=CN2)=C1
InChIInChI=1S/C17H18N2/c1-3-7-14(8-4-1)16-13-17(19-12-11-18-16)15-9-5-2-6-10-15/h1-3,5,7,9,11-13,18H,4,6,8,10H2
InChIKeyHVLLLXRCENLDMI-UHFFFAOYSA-N
XLogP3.94
TPSA24.39 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500250.35
LogP ≤ 53.94
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 5,7-di(cyclohexa-1,3-dien-1-yl)-1H-1,4-diazepine?
The IUPAC name of 5,7-di(cyclohexa-1,3-dien-1-yl)-1H-1,4-diazepine (CID 53440780) is 5,7-di(cyclohexa-1,3-dien-1-yl)-1H-1,4-diazepine.
What is the SMILES notation for 5,7-di(cyclohexa-1,3-dien-1-yl)-1H-1,4-diazepine?
The canonical SMILES for 5,7-di(cyclohexa-1,3-dien-1-yl)-1H-1,4-diazepine is C1=CCCC(C2=CC(C3=CC=CCC3)=NC=CN2)=C1.
What is the InChIKey of 5,7-di(cyclohexa-1,3-dien-1-yl)-1H-1,4-diazepine?
The InChIKey is HVLLLXRCENLDMI-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H18N2/c1-3-7-14(8-4-1)16-13-17(19-12-11-18-16)15-9-5-2-6-10-15/h1-3,5,7,9,11-13,18H,4,6,8,10H2.
What are the key properties of 5,7-di(cyclohexa-1,3-dien-1-yl)-1H-1,4-diazepine?
5,7-di(cyclohexa-1,3-dien-1-yl)-1H-1,4-diazepine has a molecular weight of 250.35 g/mol, XLogP of 3.94, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5,7-di(cyclohexa-1,3-dien-1-yl)-1H-1,4-diazepine is sourced from PubChem (CID 53440780), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).