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

C23H21NO2 — CID 555472

IUPAC2-phenylspiro[6H-benzo[h][3,1]benzoxazine-5,1'-cyclohexane]-4-one
SMILESO=c1oc(-c2ccccc2)nc2c1C1(CCCCC1)Cc1ccccc1-2
InChIInChI=1S/C23H21NO2/c25-22-19-20(24-21(26-22)16-9-3-1-4-10-16)18-12-6-5-11-17(18)15-23(19)13-7-2-8-14-23/h1,3-6,9-12H,2,7-8,13-15H2
InChIKeyPZLQYODZDXWPSJ-UHFFFAOYSA-N
MW343.43 g/mol
LogP5.13
Rot. Bonds1

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

2-phenylspiro[6H-benzo[h][3,1]benzoxazine-5,1'-cyclohexane]-4-one (PubChem CID 555472) has the molecular formula C23H21NO2 and a molecular weight of 343.43 g/mol. Its IUPAC name is 2-phenylspiro[6H-benzo[h][3,1]benzoxazine-5,1'-cyclohexane]-4-one.

Molecular Properties

Compound Name2-phenylspiro[6H-benzo[h][3,1]benzoxazine-5,1'-cyclohexane]-4-one
PubChem CID555472
Molecular FormulaC23H21NO2
Molecular Weight343.43 g/mol
Exact Mass343.16
IUPAC Name2-phenylspiro[6H-benzo[h][3,1]benzoxazine-5,1'-cyclohexane]-4-one
SMILESO=c1oc(-c2ccccc2)nc2c1C1(CCCCC1)Cc1ccccc1-2
InChIInChI=1S/C23H21NO2/c25-22-19-20(24-21(26-22)16-9-3-1-4-10-16)18-12-6-5-11-17(18)15-23(19)13-7-2-8-14-23/h1,3-6,9-12H,2,7-8,13-15H2
InChIKeyPZLQYODZDXWPSJ-UHFFFAOYSA-N
XLogP5.13
TPSA43.10 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500343.43
LogP ≤ 55.13
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'-cyclohexane]-4-one?
The IUPAC name of 2-phenylspiro[6H-benzo[h][3,1]benzoxazine-5,1'-cyclohexane]-4-one (CID 555472) is 2-phenylspiro[6H-benzo[h][3,1]benzoxazine-5,1'-cyclohexane]-4-one.
What is the SMILES notation for 2-phenylspiro[6H-benzo[h][3,1]benzoxazine-5,1'-cyclohexane]-4-one?
The canonical SMILES for 2-phenylspiro[6H-benzo[h][3,1]benzoxazine-5,1'-cyclohexane]-4-one is O=c1oc(-c2ccccc2)nc2c1C1(CCCCC1)Cc1ccccc1-2.
What is the InChIKey of 2-phenylspiro[6H-benzo[h][3,1]benzoxazine-5,1'-cyclohexane]-4-one?
The InChIKey is PZLQYODZDXWPSJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H21NO2/c25-22-19-20(24-21(26-22)16-9-3-1-4-10-16)18-12-6-5-11-17(18)15-23(19)13-7-2-8-14-23/h1,3-6,9-12H,2,7-8,13-15H2.
What are the key properties of 2-phenylspiro[6H-benzo[h][3,1]benzoxazine-5,1'-cyclohexane]-4-one?
2-phenylspiro[6H-benzo[h][3,1]benzoxazine-5,1'-cyclohexane]-4-one has a molecular weight of 343.43 g/mol, XLogP of 5.13, 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'-cyclohexane]-4-one is sourced from PubChem (CID 555472), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).