spiro[6H-benzo[b][1]benzoxepine-5,3'-cyclopentane]-1'-one

C18H16O2 — CID 59416811

IUPACspiro[6H-benzo[b][1]benzoxepine-5,3'-cyclopentane]-1'-one
SMILESO=C1CCC2(C1)Cc1ccccc1Oc1ccccc12
InChIInChI=1S/C18H16O2/c19-14-9-10-18(12-14)11-13-5-1-3-7-16(13)20-17-8-4-2-6-15(17)18/h1-8H,9-12H2
InChIKeyCNIDFFAREPWTMC-UHFFFAOYSA-N
MW264.32 g/mol
LogP4.03
Rot. Bonds

About spiro[6H-benzo[b][1]benzoxepine-5,3'-cyclopentane]-1'-one

spiro[6H-benzo[b][1]benzoxepine-5,3'-cyclopentane]-1'-one (PubChem CID 59416811) has the molecular formula C18H16O2 and a molecular weight of 264.32 g/mol. Its IUPAC name is spiro[6H-benzo[b][1]benzoxepine-5,3'-cyclopentane]-1'-one.

Molecular Properties

Compound Namespiro[6H-benzo[b][1]benzoxepine-5,3'-cyclopentane]-1'-one
PubChem CID59416811
Molecular FormulaC18H16O2
Molecular Weight264.32 g/mol
Exact Mass264.12
IUPAC Namespiro[6H-benzo[b][1]benzoxepine-5,3'-cyclopentane]-1'-one
SMILESO=C1CCC2(C1)Cc1ccccc1Oc1ccccc12
InChIInChI=1S/C18H16O2/c19-14-9-10-18(12-14)11-13-5-1-3-7-16(13)20-17-8-4-2-6-15(17)18/h1-8H,9-12H2
InChIKeyCNIDFFAREPWTMC-UHFFFAOYSA-N
XLogP4.03
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500264.32
LogP ≤ 54.03
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of spiro[6H-benzo[b][1]benzoxepine-5,3'-cyclopentane]-1'-one?
The IUPAC name of spiro[6H-benzo[b][1]benzoxepine-5,3'-cyclopentane]-1'-one (CID 59416811) is spiro[6H-benzo[b][1]benzoxepine-5,3'-cyclopentane]-1'-one.
What is the SMILES notation for spiro[6H-benzo[b][1]benzoxepine-5,3'-cyclopentane]-1'-one?
The canonical SMILES for spiro[6H-benzo[b][1]benzoxepine-5,3'-cyclopentane]-1'-one is O=C1CCC2(C1)Cc1ccccc1Oc1ccccc12.
What is the InChIKey of spiro[6H-benzo[b][1]benzoxepine-5,3'-cyclopentane]-1'-one?
The InChIKey is CNIDFFAREPWTMC-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H16O2/c19-14-9-10-18(12-14)11-13-5-1-3-7-16(13)20-17-8-4-2-6-15(17)18/h1-8H,9-12H2.
What are the key properties of spiro[6H-benzo[b][1]benzoxepine-5,3'-cyclopentane]-1'-one?
spiro[6H-benzo[b][1]benzoxepine-5,3'-cyclopentane]-1'-one has a molecular weight of 264.32 g/mol, XLogP of 4.03, 0 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for spiro[6H-benzo[b][1]benzoxepine-5,3'-cyclopentane]-1'-one is sourced from PubChem (CID 59416811), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).