6-[(4-phenylpiperidin-1-yl)methyl]-4H-1,4-benzoxazin-3-one

C20H22N2O2 — CID 46926682

IUPAC6-[(4-phenylpiperidin-1-yl)methyl]-4H-1,4-benzoxazin-3-one
SMILESO=C1COc2ccc(CN3CCC(c4ccccc4)CC3)cc2N1
InChIInChI=1S/C20H22N2O2/c23-20-14-24-19-7-6-15(12-18(19)21-20)13-22-10-8-17(9-11-22)16-4-2-1-3-5-16/h1-7,12,17H,8-11,13-14H2,(H,21,23)
InChIKeySTRLBVZWHPHNQB-UHFFFAOYSA-N
MW322.41 g/mol
LogP3.40
Rot. Bonds3

About 6-[(4-phenylpiperidin-1-yl)methyl]-4H-1,4-benzoxazin-3-one

6-[(4-phenylpiperidin-1-yl)methyl]-4H-1,4-benzoxazin-3-one (PubChem CID 46926682) has the molecular formula C20H22N2O2 and a molecular weight of 322.41 g/mol. Its IUPAC name is 6-[(4-phenylpiperidin-1-yl)methyl]-4H-1,4-benzoxazin-3-one.

Molecular Properties

Compound Name6-[(4-phenylpiperidin-1-yl)methyl]-4H-1,4-benzoxazin-3-one
PubChem CID46926682
Molecular FormulaC20H22N2O2
Molecular Weight322.41 g/mol
Exact Mass322.17
IUPAC Name6-[(4-phenylpiperidin-1-yl)methyl]-4H-1,4-benzoxazin-3-one
SMILESO=C1COc2ccc(CN3CCC(c4ccccc4)CC3)cc2N1
InChIInChI=1S/C20H22N2O2/c23-20-14-24-19-7-6-15(12-18(19)21-20)13-22-10-8-17(9-11-22)16-4-2-1-3-5-16/h1-7,12,17H,8-11,13-14H2,(H,21,23)
InChIKeySTRLBVZWHPHNQB-UHFFFAOYSA-N
XLogP3.40
TPSA41.57 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500322.41
LogP ≤ 53.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 6-[(4-phenylpiperidin-1-yl)methyl]-4H-1,4-benzoxazin-3-one?
The IUPAC name of 6-[(4-phenylpiperidin-1-yl)methyl]-4H-1,4-benzoxazin-3-one (CID 46926682) is 6-[(4-phenylpiperidin-1-yl)methyl]-4H-1,4-benzoxazin-3-one.
What is the SMILES notation for 6-[(4-phenylpiperidin-1-yl)methyl]-4H-1,4-benzoxazin-3-one?
The canonical SMILES for 6-[(4-phenylpiperidin-1-yl)methyl]-4H-1,4-benzoxazin-3-one is O=C1COc2ccc(CN3CCC(c4ccccc4)CC3)cc2N1.
What is the InChIKey of 6-[(4-phenylpiperidin-1-yl)methyl]-4H-1,4-benzoxazin-3-one?
The InChIKey is STRLBVZWHPHNQB-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22N2O2/c23-20-14-24-19-7-6-15(12-18(19)21-20)13-22-10-8-17(9-11-22)16-4-2-1-3-5-16/h1-7,12,17H,8-11,13-14H2,(H,21,23).
What are the key properties of 6-[(4-phenylpiperidin-1-yl)methyl]-4H-1,4-benzoxazin-3-one?
6-[(4-phenylpiperidin-1-yl)methyl]-4H-1,4-benzoxazin-3-one has a molecular weight of 322.41 g/mol, XLogP of 3.40, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[(4-phenylpiperidin-1-yl)methyl]-4H-1,4-benzoxazin-3-one is sourced from PubChem (CID 46926682), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).