7-[[4-(4-methoxyphenyl)piperidin-1-yl]methyl]-4H-1,4-benzoxazin-3-one

C21H24N2O3 — CID 10498196

IUPAC7-[[4-(4-methoxyphenyl)piperidin-1-yl]methyl]-4H-1,4-benzoxazin-3-one
SMILESCOc1ccc(C2CCN(Cc3ccc4c(c3)OCC(=O)N4)CC2)cc1
InChIInChI=1S/C21H24N2O3/c1-25-18-5-3-16(4-6-18)17-8-10-23(11-9-17)13-15-2-7-19-20(12-15)26-14-21(24)22-19/h2-7,12,17H,8-11,13-14H2,1H3,(H,22,24)
InChIKeyZNVJBKVJJHNRRV-UHFFFAOYSA-N
MW352.43 g/mol
LogP3.41
Rot. Bonds4

About 7-[[4-(4-methoxyphenyl)piperidin-1-yl]methyl]-4H-1,4-benzoxazin-3-one

7-[[4-(4-methoxyphenyl)piperidin-1-yl]methyl]-4H-1,4-benzoxazin-3-one (PubChem CID 10498196) has the molecular formula C21H24N2O3 and a molecular weight of 352.43 g/mol. Its IUPAC name is 7-[[4-(4-methoxyphenyl)piperidin-1-yl]methyl]-4H-1,4-benzoxazin-3-one.

Molecular Properties

Compound Name7-[[4-(4-methoxyphenyl)piperidin-1-yl]methyl]-4H-1,4-benzoxazin-3-one
PubChem CID10498196
Molecular FormulaC21H24N2O3
Molecular Weight352.43 g/mol
Exact Mass352.18
IUPAC Name7-[[4-(4-methoxyphenyl)piperidin-1-yl]methyl]-4H-1,4-benzoxazin-3-one
SMILESCOc1ccc(C2CCN(Cc3ccc4c(c3)OCC(=O)N4)CC2)cc1
InChIInChI=1S/C21H24N2O3/c1-25-18-5-3-16(4-6-18)17-8-10-23(11-9-17)13-15-2-7-19-20(12-15)26-14-21(24)22-19/h2-7,12,17H,8-11,13-14H2,1H3,(H,22,24)
InChIKeyZNVJBKVJJHNRRV-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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Related Compounds

PD-172760
CID 9885114
4-Benzyl-8-(piperazin-1-yl)-4H-benzo[1,4]oxazin-3-one
CID 10019089
6-{2-[4-(2,2-dimethyl-2,3-dihydro-1-benzofuran-7-yl)-1-piperazinyl]ethyl}-2H-1,4-benzoxazin-3(4H)-one
CID 10319235
7-{4-[4-(2-Methoxy-phenyl)-piperazin-1-yl]-butyl}-4-methyl-4H-benzo[1,4]oxazin-3-one
CID 10573576
4-Methyl-7-[4-[4-[3-(trifluoromethyl)phenyl]piperazino]butyl]-2H-1,4-benzoxazine-3(4H)-one
CID 10718277
4-Methyl-7-{2-[4-(3-trifluoromethyl-phenyl)-piperazin-1-yl]-ethyl}-4H-benzo[1,4]oxazin-3-one
CID 10788207
7-{2-[4-(2-Methoxy-phenyl)-piperazin-1-yl]-ethyl}-4-methyl-4H-benzo[1,4]oxazin-3-one
CID 10809876
4-(4-Methoxy-benzyl)-4H-benzo[1,4]oxazin-3-one
CID 1431724
N-[2-(3,4-dimethoxyphenyl)ethyl]-3-(6-methyl-3-oxo-2,3-dihydro-4H-1,4-benzoxazin-4-yl)propanamide
CID 3236663
8-(4-Biphenyl-3-ylmethyl-piperazin-1-yl)-4H-benzo[1,4]oxazin-3-one
CID 44315382
6,7-Dimethyl-4-[2-oxo-2-[3-phenyl-2-(pyrrolidin-1-ylmethyl)piperidin-1-yl]ethyl]-1,4-benzoxazin-3-one
CID 44449079
1-[(3-Methylphenoxy)acetyl]-1,2,3,4-tetrahydroquinoline
CID 668306

Frequently Asked Questions

What is the IUPAC name of 7-[[4-(4-methoxyphenyl)piperidin-1-yl]methyl]-4H-1,4-benzoxazin-3-one?
The IUPAC name of 7-[[4-(4-methoxyphenyl)piperidin-1-yl]methyl]-4H-1,4-benzoxazin-3-one (CID 10498196) is 7-[[4-(4-methoxyphenyl)piperidin-1-yl]methyl]-4H-1,4-benzoxazin-3-one.
What is the SMILES notation for 7-[[4-(4-methoxyphenyl)piperidin-1-yl]methyl]-4H-1,4-benzoxazin-3-one?
The canonical SMILES for 7-[[4-(4-methoxyphenyl)piperidin-1-yl]methyl]-4H-1,4-benzoxazin-3-one is COc1ccc(C2CCN(Cc3ccc4c(c3)OCC(=O)N4)CC2)cc1.
What is the InChIKey of 7-[[4-(4-methoxyphenyl)piperidin-1-yl]methyl]-4H-1,4-benzoxazin-3-one?
The InChIKey is ZNVJBKVJJHNRRV-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)13-15-2-7-19-20(12-15)26-14-21(24)22-19/h2-7,12,17H,8-11,13-14H2,1H3,(H,22,24).
What are the key properties of 7-[[4-(4-methoxyphenyl)piperidin-1-yl]methyl]-4H-1,4-benzoxazin-3-one?
7-[[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 7-[[4-(4-methoxyphenyl)piperidin-1-yl]methyl]-4H-1,4-benzoxazin-3-one is sourced from PubChem (CID 10498196), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).