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

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

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Related Compounds

methyl 3-[3-[7-(piperidine-1-carbonyl)-2,3-dihydro-1,4-benzoxazin-4-yl]phenyl]propanoate
CID 163851010
6-[7-(piperidine-1-carbonyl)-2,3-dihydro-1,4-benzoxazin-4-yl]pyridine-3-carboxamide
CID 167390411
methyl 3-(3-oxomorpholin-4-yl)benzoate
CID 165482126
[3-[2-[hydroxy(methoxy)methyl]phenyl]-2H-1,3-benzoxazol-6-yl]-pyrrolidin-1-ylmethanone
CID 163520525
4-[7-(4-fluoropiperidine-1-carbonyl)-2,3-dihydro-1,4-benzoxazin-4-yl]-N-methylbenzamide
CID 176661485
methyl 4-[8-cyclopropyl-7-(piperidine-1-carbonyl)-2,3-dihydro-1,4-benzoxazin-4-yl]benzoate
CID 154984000
2,3-dihydro-1,4-benzodioxin-6-yl(piperidin-1-yl)methanone
CID 2890
methyl 3-[[4-(azepane-1-carbonyl)benzoyl]amino]benzoate
CID 109049175
(4,4-difluoropiperidin-1-yl)-[4-(4-methylphenyl)-2,3-dihydro-1,4-benzoxazin-7-yl]methanone
CID 176677873
methyl 3-(4-methyl-1,4-diazepane-1-carbonyl)benzoate
CID 78884953
methyl 3-(2-oxopiperidin-1-yl)benzoate
CID 10681135
[3-(4-aminophenyl)-2H-1,3-benzoxazol-6-yl]-pyrrolidin-1-ylmethanone
CID 163881106

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).