4-[7-(4-fluoropiperidine-1-carbonyl)-2,3-dihydro-1,4-benzoxazin-4-yl]-N-methylbenzamide

C22H24FN3O3 — CID 176661485

IUPAC4-[7-(4-fluoropiperidine-1-carbonyl)-2,3-dihydro-1,4-benzoxazin-4-yl]-N-methylbenzamide
SMILESCNC(=O)c1ccc(N2CCOc3cc(C(=O)N4CCC(F)CC4)ccc32)cc1
InChIInChI=1S/C22H24FN3O3/c1-24-21(27)15-2-5-18(6-3-15)26-12-13-29-20-14-16(4-7-19(20)26)22(28)25-10-8-17(23)9-11-25/h2-7,14,17H,8-13H2,1H3,(H,24,27)
InChIKeyQTDMMRPHHYDFQL-UHFFFAOYSA-N
MW397.45 g/mol
LogP3.15
Rot. Bonds3

About 4-[7-(4-fluoropiperidine-1-carbonyl)-2,3-dihydro-1,4-benzoxazin-4-yl]-N-methylbenzamide

4-[7-(4-fluoropiperidine-1-carbonyl)-2,3-dihydro-1,4-benzoxazin-4-yl]-N-methylbenzamide (PubChem CID 176661485) has the molecular formula C22H24FN3O3 and a molecular weight of 397.45 g/mol. Its IUPAC name is 4-[7-(4-fluoropiperidine-1-carbonyl)-2,3-dihydro-1,4-benzoxazin-4-yl]-N-methylbenzamide.

Molecular Properties

Compound Name4-[7-(4-fluoropiperidine-1-carbonyl)-2,3-dihydro-1,4-benzoxazin-4-yl]-N-methylbenzamide
PubChem CID176661485
Molecular FormulaC22H24FN3O3
Molecular Weight397.45 g/mol
Exact Mass397.18
IUPAC Name4-[7-(4-fluoropiperidine-1-carbonyl)-2,3-dihydro-1,4-benzoxazin-4-yl]-N-methylbenzamide
SMILESCNC(=O)c1ccc(N2CCOc3cc(C(=O)N4CCC(F)CC4)ccc32)cc1
InChIInChI=1S/C22H24FN3O3/c1-24-21(27)15-2-5-18(6-3-15)26-12-13-29-20-14-16(4-7-19(20)26)22(28)25-10-8-17(23)9-11-25/h2-7,14,17H,8-13H2,1H3,(H,24,27)
InChIKeyQTDMMRPHHYDFQL-UHFFFAOYSA-N
XLogP3.15
TPSA61.88 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500397.45
LogP ≤ 53.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

(4,4-difluoropiperidin-1-yl)-[4-(4-methylphenyl)-2,3-dihydro-1,4-benzoxazin-7-yl]methanone
CID 176677873
methyl 3-[7-(piperidine-1-carbonyl)-2,3-dihydro-1,4-benzoxazin-4-yl]benzoate
CID 154994557
3,4-dihydro-2H-1,4-benzoxazin-7-yl-(4-fluoropiperidin-1-yl)methanone
CID 164780322
[3-(4-aminophenyl)-2H-1,3-benzoxazol-6-yl]-pyrrolidin-1-ylmethanone
CID 163881106
methyl 3-[3-[7-(piperidine-1-carbonyl)-2,3-dihydro-1,4-benzoxazin-4-yl]phenyl]propanoate
CID 163851010
N,3-dimethyl-4-[6-(piperidine-1-carbonyl)-3,5-dihydro-2H-pyrrolo[3,2-b][1,4]oxazin-4-yl]benzamide
CID 166887026
4-[7-(3,6-dihydro-2H-pyridine-1-carbonyl)-2,3-dihydro-1,4-benzoxazin-4-yl]-2-methoxybenzamide
CID 154642524
4-(4-tert-butylphenyl)-N-[(4-methylsulfinylphenyl)methyl]-2,3-dihydro-1,4-benzoxazine-7-carboxamide
CID 134254009
6-[7-(piperidine-1-carbonyl)-2,3-dihydro-1,4-benzoxazin-4-yl]pyridine-3-carboxamide
CID 167390411
3,4-dihydro-2H-chromen-6-yl-(4-hydroxypiperidin-1-yl)methanone
CID 82485167
2,3-dihydro-1-benzofuran-5-yl-[4-(dimethylamino)piperidin-1-yl]methanone
CID 86985261
methyl 4-[8-cyclopropyl-7-(piperidine-1-carbonyl)-2,3-dihydro-1,4-benzoxazin-4-yl]benzoate
CID 154984000

Frequently Asked Questions

What is the IUPAC name of 4-[7-(4-fluoropiperidine-1-carbonyl)-2,3-dihydro-1,4-benzoxazin-4-yl]-N-methylbenzamide?
The IUPAC name of 4-[7-(4-fluoropiperidine-1-carbonyl)-2,3-dihydro-1,4-benzoxazin-4-yl]-N-methylbenzamide (CID 176661485) is 4-[7-(4-fluoropiperidine-1-carbonyl)-2,3-dihydro-1,4-benzoxazin-4-yl]-N-methylbenzamide.
What is the SMILES notation for 4-[7-(4-fluoropiperidine-1-carbonyl)-2,3-dihydro-1,4-benzoxazin-4-yl]-N-methylbenzamide?
The canonical SMILES for 4-[7-(4-fluoropiperidine-1-carbonyl)-2,3-dihydro-1,4-benzoxazin-4-yl]-N-methylbenzamide is CNC(=O)c1ccc(N2CCOc3cc(C(=O)N4CCC(F)CC4)ccc32)cc1.
What is the InChIKey of 4-[7-(4-fluoropiperidine-1-carbonyl)-2,3-dihydro-1,4-benzoxazin-4-yl]-N-methylbenzamide?
The InChIKey is QTDMMRPHHYDFQL-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H24FN3O3/c1-24-21(27)15-2-5-18(6-3-15)26-12-13-29-20-14-16(4-7-19(20)26)22(28)25-10-8-17(23)9-11-25/h2-7,14,17H,8-13H2,1H3,(H,24,27).
What are the key properties of 4-[7-(4-fluoropiperidine-1-carbonyl)-2,3-dihydro-1,4-benzoxazin-4-yl]-N-methylbenzamide?
4-[7-(4-fluoropiperidine-1-carbonyl)-2,3-dihydro-1,4-benzoxazin-4-yl]-N-methylbenzamide has a molecular weight of 397.45 g/mol, XLogP of 3.15, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[7-(4-fluoropiperidine-1-carbonyl)-2,3-dihydro-1,4-benzoxazin-4-yl]-N-methylbenzamide is sourced from PubChem (CID 176661485), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).