methyl 3-[7-(piperidine-1-carbonyl)-2,3-dihydro-1,4-benzoxazin-4-yl]benzoate

C22H24N2O4 — CID 154994557

IUPACmethyl 3-[7-(piperidine-1-carbonyl)-2,3-dihydro-1,4-benzoxazin-4-yl]benzoate
SMILESCOC(=O)c1cccc(N2CCOc3cc(C(=O)N4CCCCC4)ccc32)c1
InChIInChI=1S/C22H24N2O4/c1-27-22(26)17-6-5-7-18(14-17)24-12-13-28-20-15-16(8-9-19(20)24)21(25)23-10-3-2-4-11-23/h5-9,14-15H,2-4,10-13H2,1H3
InChIKeyGWABRFGZAHWYEK-UHFFFAOYSA-N
MW380.44 g/mol
LogP3.63
Rot. Bonds3

About methyl 3-[7-(piperidine-1-carbonyl)-2,3-dihydro-1,4-benzoxazin-4-yl]benzoate

methyl 3-[7-(piperidine-1-carbonyl)-2,3-dihydro-1,4-benzoxazin-4-yl]benzoate (PubChem CID 154994557) has the molecular formula C22H24N2O4 and a molecular weight of 380.44 g/mol. Its IUPAC name is methyl 3-[7-(piperidine-1-carbonyl)-2,3-dihydro-1,4-benzoxazin-4-yl]benzoate.

Molecular Properties

Compound Namemethyl 3-[7-(piperidine-1-carbonyl)-2,3-dihydro-1,4-benzoxazin-4-yl]benzoate
PubChem CID154994557
Molecular FormulaC22H24N2O4
Molecular Weight380.44 g/mol
Exact Mass380.17
IUPAC Namemethyl 3-[7-(piperidine-1-carbonyl)-2,3-dihydro-1,4-benzoxazin-4-yl]benzoate
SMILESCOC(=O)c1cccc(N2CCOc3cc(C(=O)N4CCCCC4)ccc32)c1
InChIInChI=1S/C22H24N2O4/c1-27-22(26)17-6-5-7-18(14-17)24-12-13-28-20-15-16(8-9-19(20)24)21(25)23-10-3-2-4-11-23/h5-9,14-15H,2-4,10-13H2,1H3
InChIKeyGWABRFGZAHWYEK-UHFFFAOYSA-N
XLogP3.63
TPSA59.08 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500380.44
LogP ≤ 53.63
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of methyl 3-[7-(piperidine-1-carbonyl)-2,3-dihydro-1,4-benzoxazin-4-yl]benzoate?
The IUPAC name of methyl 3-[7-(piperidine-1-carbonyl)-2,3-dihydro-1,4-benzoxazin-4-yl]benzoate (CID 154994557) is methyl 3-[7-(piperidine-1-carbonyl)-2,3-dihydro-1,4-benzoxazin-4-yl]benzoate.
What is the SMILES notation for methyl 3-[7-(piperidine-1-carbonyl)-2,3-dihydro-1,4-benzoxazin-4-yl]benzoate?
The canonical SMILES for methyl 3-[7-(piperidine-1-carbonyl)-2,3-dihydro-1,4-benzoxazin-4-yl]benzoate is COC(=O)c1cccc(N2CCOc3cc(C(=O)N4CCCCC4)ccc32)c1.
What is the InChIKey of methyl 3-[7-(piperidine-1-carbonyl)-2,3-dihydro-1,4-benzoxazin-4-yl]benzoate?
The InChIKey is GWABRFGZAHWYEK-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H24N2O4/c1-27-22(26)17-6-5-7-18(14-17)24-12-13-28-20-15-16(8-9-19(20)24)21(25)23-10-3-2-4-11-23/h5-9,14-15H,2-4,10-13H2,1H3.
What are the key properties of methyl 3-[7-(piperidine-1-carbonyl)-2,3-dihydro-1,4-benzoxazin-4-yl]benzoate?
methyl 3-[7-(piperidine-1-carbonyl)-2,3-dihydro-1,4-benzoxazin-4-yl]benzoate has a molecular weight of 380.44 g/mol, XLogP of 3.63, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[7-(piperidine-1-carbonyl)-2,3-dihydro-1,4-benzoxazin-4-yl]benzoate is sourced from PubChem (CID 154994557), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).