2-phenylspiro[6H-benzo[h][3,1]benzoxazine-5,1'-cyclopentane]-4-one

C22H19NO2 — CID 753933

IUPAC2-phenylspiro[6H-benzo[h][3,1]benzoxazine-5,1'-cyclopentane]-4-one
SMILESO=c1oc(-c2ccccc2)nc2c1C1(CCCC1)Cc1ccccc1-2
InChIInChI=1S/C22H19NO2/c24-21-18-19(23-20(25-21)15-8-2-1-3-9-15)17-11-5-4-10-16(17)14-22(18)12-6-7-13-22/h1-5,8-11H,6-7,12-14H2
InChIKeyLDLRPEXVIWLUEH-UHFFFAOYSA-N
MW329.40 g/mol
LogP4.74
Rot. Bonds1

About 2-phenylspiro[6H-benzo[h][3,1]benzoxazine-5,1'-cyclopentane]-4-one

2-phenylspiro[6H-benzo[h][3,1]benzoxazine-5,1'-cyclopentane]-4-one (PubChem CID 753933) has the molecular formula C22H19NO2 and a molecular weight of 329.40 g/mol. Its IUPAC name is 2-phenylspiro[6H-benzo[h][3,1]benzoxazine-5,1'-cyclopentane]-4-one.

Molecular Properties

Compound Name2-phenylspiro[6H-benzo[h][3,1]benzoxazine-5,1'-cyclopentane]-4-one
PubChem CID753933
Molecular FormulaC22H19NO2
Molecular Weight329.40 g/mol
Exact Mass329.14
IUPAC Name2-phenylspiro[6H-benzo[h][3,1]benzoxazine-5,1'-cyclopentane]-4-one
SMILESO=c1oc(-c2ccccc2)nc2c1C1(CCCC1)Cc1ccccc1-2
InChIInChI=1S/C22H19NO2/c24-21-18-19(23-20(25-21)15-8-2-1-3-9-15)17-11-5-4-10-16(17)14-22(18)12-6-7-13-22/h1-5,8-11H,6-7,12-14H2
InChIKeyLDLRPEXVIWLUEH-UHFFFAOYSA-N
XLogP4.74
TPSA43.10 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500329.40
LogP ≤ 54.74
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-phenylspiro[6H-benzo[h][3,1]benzoxazine-5,1'-cyclopentane]-4-one?
The IUPAC name of 2-phenylspiro[6H-benzo[h][3,1]benzoxazine-5,1'-cyclopentane]-4-one (CID 753933) is 2-phenylspiro[6H-benzo[h][3,1]benzoxazine-5,1'-cyclopentane]-4-one.
What is the SMILES notation for 2-phenylspiro[6H-benzo[h][3,1]benzoxazine-5,1'-cyclopentane]-4-one?
The canonical SMILES for 2-phenylspiro[6H-benzo[h][3,1]benzoxazine-5,1'-cyclopentane]-4-one is O=c1oc(-c2ccccc2)nc2c1C1(CCCC1)Cc1ccccc1-2.
What is the InChIKey of 2-phenylspiro[6H-benzo[h][3,1]benzoxazine-5,1'-cyclopentane]-4-one?
The InChIKey is LDLRPEXVIWLUEH-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H19NO2/c24-21-18-19(23-20(25-21)15-8-2-1-3-9-15)17-11-5-4-10-16(17)14-22(18)12-6-7-13-22/h1-5,8-11H,6-7,12-14H2.
What are the key properties of 2-phenylspiro[6H-benzo[h][3,1]benzoxazine-5,1'-cyclopentane]-4-one?
2-phenylspiro[6H-benzo[h][3,1]benzoxazine-5,1'-cyclopentane]-4-one has a molecular weight of 329.40 g/mol, XLogP of 4.74, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-phenylspiro[6H-benzo[h][3,1]benzoxazine-5,1'-cyclopentane]-4-one is sourced from PubChem (CID 753933), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).