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

C24H28N2O4 — CID 163851010

IUPACmethyl 3-[3-[7-(piperidine-1-carbonyl)-2,3-dihydro-1,4-benzoxazin-4-yl]phenyl]propanoate
SMILESCOC(=O)CCc1cccc(N2CCOc3cc(C(=O)N4CCCCC4)ccc32)c1
InChIInChI=1S/C24H28N2O4/c1-29-23(27)11-8-18-6-5-7-20(16-18)26-14-15-30-22-17-19(9-10-21(22)26)24(28)25-12-3-2-4-13-25/h5-7,9-10,16-17H,2-4,8,11-15H2,1H3
InChIKeyOUIZAIDLLMIOJC-UHFFFAOYSA-N
MW408.50 g/mol
LogP3.95
Rot. Bonds5

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

methyl 3-[3-[7-(piperidine-1-carbonyl)-2,3-dihydro-1,4-benzoxazin-4-yl]phenyl]propanoate (PubChem CID 163851010) has the molecular formula C24H28N2O4 and a molecular weight of 408.50 g/mol. Its IUPAC name is methyl 3-[3-[7-(piperidine-1-carbonyl)-2,3-dihydro-1,4-benzoxazin-4-yl]phenyl]propanoate.

Molecular Properties

Compound Namemethyl 3-[3-[7-(piperidine-1-carbonyl)-2,3-dihydro-1,4-benzoxazin-4-yl]phenyl]propanoate
PubChem CID163851010
Molecular FormulaC24H28N2O4
Molecular Weight408.50 g/mol
Exact Mass408.20
IUPAC Namemethyl 3-[3-[7-(piperidine-1-carbonyl)-2,3-dihydro-1,4-benzoxazin-4-yl]phenyl]propanoate
SMILESCOC(=O)CCc1cccc(N2CCOc3cc(C(=O)N4CCCCC4)ccc32)c1
InChIInChI=1S/C24H28N2O4/c1-29-23(27)11-8-18-6-5-7-20(16-18)26-14-15-30-22-17-19(9-10-21(22)26)24(28)25-12-3-2-4-13-25/h5-7,9-10,16-17H,2-4,8,11-15H2,1H3
InChIKeyOUIZAIDLLMIOJC-UHFFFAOYSA-N
XLogP3.95
TPSA59.08 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500408.50
LogP ≤ 53.95
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

methyl 3-[7-(piperidine-1-carbonyl)-2,3-dihydro-1,4-benzoxazin-4-yl]benzoate
CID 154994557
[3-[2-[hydroxy(methoxy)methyl]phenyl]-2H-1,3-benzoxazol-6-yl]-pyrrolidin-1-ylmethanone
CID 163520525
6-[7-(piperidine-1-carbonyl)-2,3-dihydro-1,4-benzoxazin-4-yl]pyridine-3-carboxamide
CID 167390411
4-[7-(4-fluoropiperidine-1-carbonyl)-2,3-dihydro-1,4-benzoxazin-4-yl]-N-methylbenzamide
CID 176661485
2,3-dihydro-1,4-benzodioxin-6-yl(piperidin-1-yl)methanone
CID 2890
(4,4-difluoropiperidin-1-yl)-[4-(4-methylphenyl)-2,3-dihydro-1,4-benzoxazin-7-yl]methanone
CID 176677873
4-[7-(3,6-dihydro-2H-pyridine-1-carbonyl)-2,3-dihydro-1,4-benzoxazin-4-yl]-2-methoxybenzamide
CID 154642524
methyl 2-[3-[3-(pyrrolidine-1-carbonyl)phenyl]phenyl]acetate
CID 75488391
[3-(4-aminophenyl)-2H-1,3-benzoxazol-6-yl]-pyrrolidin-1-ylmethanone
CID 163881106
3-[methyl-[[3-(piperidine-1-carbonyl)phenyl]methyl]amino]propanoic acid
CID 119911984
4-(2,3-dihydro-1,4-benzoxazin-4-yl)-4-oxo-N-[[3-(piperidine-1-carbonyl)phenyl]methyl]butanamide
CID 56567608
3-[7-(piperidine-1-carbonyl)-2,3-dihydropyrido[3,2-b][1,4]oxazin-4-yl]benzaldehyde
CID 154994400

Frequently Asked Questions

What is the IUPAC name of methyl 3-[3-[7-(piperidine-1-carbonyl)-2,3-dihydro-1,4-benzoxazin-4-yl]phenyl]propanoate?
The IUPAC name of methyl 3-[3-[7-(piperidine-1-carbonyl)-2,3-dihydro-1,4-benzoxazin-4-yl]phenyl]propanoate (CID 163851010) is methyl 3-[3-[7-(piperidine-1-carbonyl)-2,3-dihydro-1,4-benzoxazin-4-yl]phenyl]propanoate.
What is the SMILES notation for methyl 3-[3-[7-(piperidine-1-carbonyl)-2,3-dihydro-1,4-benzoxazin-4-yl]phenyl]propanoate?
The canonical SMILES for methyl 3-[3-[7-(piperidine-1-carbonyl)-2,3-dihydro-1,4-benzoxazin-4-yl]phenyl]propanoate is COC(=O)CCc1cccc(N2CCOc3cc(C(=O)N4CCCCC4)ccc32)c1.
What is the InChIKey of methyl 3-[3-[7-(piperidine-1-carbonyl)-2,3-dihydro-1,4-benzoxazin-4-yl]phenyl]propanoate?
The InChIKey is OUIZAIDLLMIOJC-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H28N2O4/c1-29-23(27)11-8-18-6-5-7-20(16-18)26-14-15-30-22-17-19(9-10-21(22)26)24(28)25-12-3-2-4-13-25/h5-7,9-10,16-17H,2-4,8,11-15H2,1H3.
What are the key properties of methyl 3-[3-[7-(piperidine-1-carbonyl)-2,3-dihydro-1,4-benzoxazin-4-yl]phenyl]propanoate?
methyl 3-[3-[7-(piperidine-1-carbonyl)-2,3-dihydro-1,4-benzoxazin-4-yl]phenyl]propanoate has a molecular weight of 408.50 g/mol, XLogP of 3.95, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[3-[7-(piperidine-1-carbonyl)-2,3-dihydro-1,4-benzoxazin-4-yl]phenyl]propanoate is sourced from PubChem (CID 163851010), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).