7-cyclohepta-1,3,5-trien-1-yl-4-phenyl-4,5-dihydro-1H-1,3-diazepine

C18H18N2 — CID 144906966

IUPAC7-cyclohepta-1,3,5-trien-1-yl-4-phenyl-4,5-dihydro-1H-1,3-diazepine
SMILESC1=CC=C(C2=CCC(c3ccccc3)N=CN2)CC=C1
InChIInChI=1S/C18H18N2/c1-2-5-9-15(8-4-1)17-12-13-18(20-14-19-17)16-10-6-3-7-11-16/h1-8,10-12,14,18H,9,13H2,(H,19,20)
InChIKeyBBAGCWHGCNAFCB-UHFFFAOYSA-N
MW262.36 g/mol
LogP4.08
Rot. Bonds2

About 7-cyclohepta-1,3,5-trien-1-yl-4-phenyl-4,5-dihydro-1H-1,3-diazepine

7-cyclohepta-1,3,5-trien-1-yl-4-phenyl-4,5-dihydro-1H-1,3-diazepine (PubChem CID 144906966) has the molecular formula C18H18N2 and a molecular weight of 262.36 g/mol. Its IUPAC name is 7-cyclohepta-1,3,5-trien-1-yl-4-phenyl-4,5-dihydro-1H-1,3-diazepine.

Molecular Properties

Compound Name7-cyclohepta-1,3,5-trien-1-yl-4-phenyl-4,5-dihydro-1H-1,3-diazepine
PubChem CID144906966
Molecular FormulaC18H18N2
Molecular Weight262.36 g/mol
Exact Mass262.15
IUPAC Name7-cyclohepta-1,3,5-trien-1-yl-4-phenyl-4,5-dihydro-1H-1,3-diazepine
SMILESC1=CC=C(C2=CCC(c3ccccc3)N=CN2)CC=C1
InChIInChI=1S/C18H18N2/c1-2-5-9-15(8-4-1)17-12-13-18(20-14-19-17)16-10-6-3-7-11-16/h1-8,10-12,14,18H,9,13H2,(H,19,20)
InChIKeyBBAGCWHGCNAFCB-UHFFFAOYSA-N
XLogP4.08
TPSA24.39 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500262.36
LogP ≤ 54.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

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Frequently Asked Questions

What is the IUPAC name of 7-cyclohepta-1,3,5-trien-1-yl-4-phenyl-4,5-dihydro-1H-1,3-diazepine?
The IUPAC name of 7-cyclohepta-1,3,5-trien-1-yl-4-phenyl-4,5-dihydro-1H-1,3-diazepine (CID 144906966) is 7-cyclohepta-1,3,5-trien-1-yl-4-phenyl-4,5-dihydro-1H-1,3-diazepine.
What is the SMILES notation for 7-cyclohepta-1,3,5-trien-1-yl-4-phenyl-4,5-dihydro-1H-1,3-diazepine?
The canonical SMILES for 7-cyclohepta-1,3,5-trien-1-yl-4-phenyl-4,5-dihydro-1H-1,3-diazepine is C1=CC=C(C2=CCC(c3ccccc3)N=CN2)CC=C1.
What is the InChIKey of 7-cyclohepta-1,3,5-trien-1-yl-4-phenyl-4,5-dihydro-1H-1,3-diazepine?
The InChIKey is BBAGCWHGCNAFCB-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18N2/c1-2-5-9-15(8-4-1)17-12-13-18(20-14-19-17)16-10-6-3-7-11-16/h1-8,10-12,14,18H,9,13H2,(H,19,20).
What are the key properties of 7-cyclohepta-1,3,5-trien-1-yl-4-phenyl-4,5-dihydro-1H-1,3-diazepine?
7-cyclohepta-1,3,5-trien-1-yl-4-phenyl-4,5-dihydro-1H-1,3-diazepine has a molecular weight of 262.36 g/mol, XLogP of 4.08, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 7-cyclohepta-1,3,5-trien-1-yl-4-phenyl-4,5-dihydro-1H-1,3-diazepine is sourced from PubChem (CID 144906966), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).