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

C21H24N2O3 — CID 10545941

IUPAC6-[[4-(4-methoxyphenyl)piperidin-1-yl]methyl]-4H-1,4-benzoxazin-3-one
SMILESCOc1ccc(C2CCN(Cc3ccc4c(c3)NC(=O)CO4)CC2)cc1
InChIInChI=1S/C21H24N2O3/c1-25-18-5-3-16(4-6-18)17-8-10-23(11-9-17)13-15-2-7-20-19(12-15)22-21(24)14-26-20/h2-7,12,17H,8-11,13-14H2,1H3,(H,22,24)
InChIKeyOCMQSLHFQZYSMB-UHFFFAOYSA-N
MW352.43 g/mol
LogP3.41
Rot. Bonds4

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

6-[[4-(4-methoxyphenyl)piperidin-1-yl]methyl]-4H-1,4-benzoxazin-3-one (PubChem CID 10545941) has the molecular formula C21H24N2O3 and a molecular weight of 352.43 g/mol. Its IUPAC name is 6-[[4-(4-methoxyphenyl)piperidin-1-yl]methyl]-4H-1,4-benzoxazin-3-one.

Molecular Properties

Compound Name6-[[4-(4-methoxyphenyl)piperidin-1-yl]methyl]-4H-1,4-benzoxazin-3-one
PubChem CID10545941
Molecular FormulaC21H24N2O3
Molecular Weight352.43 g/mol
Exact Mass352.18
IUPAC Name6-[[4-(4-methoxyphenyl)piperidin-1-yl]methyl]-4H-1,4-benzoxazin-3-one
SMILESCOc1ccc(C2CCN(Cc3ccc4c(c3)NC(=O)CO4)CC2)cc1
InChIInChI=1S/C21H24N2O3/c1-25-18-5-3-16(4-6-18)17-8-10-23(11-9-17)13-15-2-7-20-19(12-15)22-21(24)14-26-20/h2-7,12,17H,8-11,13-14H2,1H3,(H,22,24)
InChIKeyOCMQSLHFQZYSMB-UHFFFAOYSA-N
XLogP3.41
TPSA50.80 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500352.43
LogP ≤ 53.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 6-[[4-(4-methoxyphenyl)piperidin-1-yl]methyl]-4H-1,4-benzoxazin-3-one?
The IUPAC name of 6-[[4-(4-methoxyphenyl)piperidin-1-yl]methyl]-4H-1,4-benzoxazin-3-one (CID 10545941) is 6-[[4-(4-methoxyphenyl)piperidin-1-yl]methyl]-4H-1,4-benzoxazin-3-one.
What is the SMILES notation for 6-[[4-(4-methoxyphenyl)piperidin-1-yl]methyl]-4H-1,4-benzoxazin-3-one?
The canonical SMILES for 6-[[4-(4-methoxyphenyl)piperidin-1-yl]methyl]-4H-1,4-benzoxazin-3-one is COc1ccc(C2CCN(Cc3ccc4c(c3)NC(=O)CO4)CC2)cc1.
What is the InChIKey of 6-[[4-(4-methoxyphenyl)piperidin-1-yl]methyl]-4H-1,4-benzoxazin-3-one?
The InChIKey is OCMQSLHFQZYSMB-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H24N2O3/c1-25-18-5-3-16(4-6-18)17-8-10-23(11-9-17)13-15-2-7-20-19(12-15)22-21(24)14-26-20/h2-7,12,17H,8-11,13-14H2,1H3,(H,22,24).
What are the key properties of 6-[[4-(4-methoxyphenyl)piperidin-1-yl]methyl]-4H-1,4-benzoxazin-3-one?
6-[[4-(4-methoxyphenyl)piperidin-1-yl]methyl]-4H-1,4-benzoxazin-3-one has a molecular weight of 352.43 g/mol, XLogP of 3.41, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[[4-(4-methoxyphenyl)piperidin-1-yl]methyl]-4H-1,4-benzoxazin-3-one is sourced from PubChem (CID 10545941), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).