(4,4-difluoropiperidin-1-yl)-[4-(4-methylphenyl)-2,3-dihydro-1,4-benzoxazin-7-yl]methanone

C21H22F2N2O2 — CID 176677873

IUPAC(4,4-difluoropiperidin-1-yl)-[4-(4-methylphenyl)-2,3-dihydro-1,4-benzoxazin-7-yl]methanone
SMILESCc1ccc(N2CCOc3cc(C(=O)N4CCC(F)(F)CC4)ccc32)cc1
InChIInChI=1S/C21H22F2N2O2/c1-15-2-5-17(6-3-15)25-12-13-27-19-14-16(4-7-18(19)25)20(26)24-10-8-21(22,23)9-11-24/h2-7,14H,8-13H2,1H3
InChIKeyCJONQAUDMDFTHJ-UHFFFAOYSA-N
MW372.42 g/mol
LogP4.40
Rot. Bonds2

About (4,4-difluoropiperidin-1-yl)-[4-(4-methylphenyl)-2,3-dihydro-1,4-benzoxazin-7-yl]methanone

(4,4-difluoropiperidin-1-yl)-[4-(4-methylphenyl)-2,3-dihydro-1,4-benzoxazin-7-yl]methanone (PubChem CID 176677873) has the molecular formula C21H22F2N2O2 and a molecular weight of 372.42 g/mol. Its IUPAC name is (4,4-difluoropiperidin-1-yl)-[4-(4-methylphenyl)-2,3-dihydro-1,4-benzoxazin-7-yl]methanone.

Molecular Properties

Compound Name(4,4-difluoropiperidin-1-yl)-[4-(4-methylphenyl)-2,3-dihydro-1,4-benzoxazin-7-yl]methanone
PubChem CID176677873
Molecular FormulaC21H22F2N2O2
Molecular Weight372.42 g/mol
Exact Mass372.16
IUPAC Name(4,4-difluoropiperidin-1-yl)-[4-(4-methylphenyl)-2,3-dihydro-1,4-benzoxazin-7-yl]methanone
SMILESCc1ccc(N2CCOc3cc(C(=O)N4CCC(F)(F)CC4)ccc32)cc1
InChIInChI=1S/C21H22F2N2O2/c1-15-2-5-17(6-3-15)25-12-13-27-19-14-16(4-7-18(19)25)20(26)24-10-8-21(22,23)9-11-24/h2-7,14H,8-13H2,1H3
InChIKeyCJONQAUDMDFTHJ-UHFFFAOYSA-N
XLogP4.40
TPSA32.78 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500372.42
LogP ≤ 54.40
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

4-[7-(4-fluoropiperidine-1-carbonyl)-2,3-dihydro-1,4-benzoxazin-4-yl]-N-methylbenzamide
CID 176661485
methyl 3-[7-(piperidine-1-carbonyl)-2,3-dihydro-1,4-benzoxazin-4-yl]benzoate
CID 154994557
7-methyl-4-phenyl-2,3-dihydro-1,4-benzoxazine
CID 58184388
[3-(4-aminophenyl)-2H-1,3-benzoxazol-6-yl]-pyrrolidin-1-ylmethanone
CID 163881106
(3,3-difluoropyrrolidin-1-yl)-[3-(6-hydroxy-5-methyl-4,6-dihydro-1H-pyrrolo[3,4-b]pyrrol-2-yl)-2H-1,3-benzoxazol-6-yl]methanone
CID 154994546
5-[7-(4,4-difluoropiperidine-1-carbonyl)-2,3-dihydropyrido[3,2-b][1,4]oxazin-4-yl]-2,3-dihydroisoindol-1-one
CID 154995296
1-[4-(4,4-difluoropiperidine-1-carbonyl)phenyl]imidazolidine-2,4-dione
CID 72908605
4-[7-(3,6-dihydro-2H-pyridine-1-carbonyl)-2,3-dihydro-1,4-benzoxazin-4-yl]-2-methoxybenzamide
CID 154642524
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
(7-bromo-2,3-dihydro-1,4-benzoxazin-4-yl)-(4-methylphenyl)methanone
CID 84609318
(4,4-difluoropiperidin-1-yl)-(2,6-dimethyl-4-pyridinyl)methanone
CID 77094058

Frequently Asked Questions

What is the IUPAC name of (4,4-difluoropiperidin-1-yl)-[4-(4-methylphenyl)-2,3-dihydro-1,4-benzoxazin-7-yl]methanone?
The IUPAC name of (4,4-difluoropiperidin-1-yl)-[4-(4-methylphenyl)-2,3-dihydro-1,4-benzoxazin-7-yl]methanone (CID 176677873) is (4,4-difluoropiperidin-1-yl)-[4-(4-methylphenyl)-2,3-dihydro-1,4-benzoxazin-7-yl]methanone.
What is the SMILES notation for (4,4-difluoropiperidin-1-yl)-[4-(4-methylphenyl)-2,3-dihydro-1,4-benzoxazin-7-yl]methanone?
The canonical SMILES for (4,4-difluoropiperidin-1-yl)-[4-(4-methylphenyl)-2,3-dihydro-1,4-benzoxazin-7-yl]methanone is Cc1ccc(N2CCOc3cc(C(=O)N4CCC(F)(F)CC4)ccc32)cc1.
What is the InChIKey of (4,4-difluoropiperidin-1-yl)-[4-(4-methylphenyl)-2,3-dihydro-1,4-benzoxazin-7-yl]methanone?
The InChIKey is CJONQAUDMDFTHJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22F2N2O2/c1-15-2-5-17(6-3-15)25-12-13-27-19-14-16(4-7-18(19)25)20(26)24-10-8-21(22,23)9-11-24/h2-7,14H,8-13H2,1H3.
What are the key properties of (4,4-difluoropiperidin-1-yl)-[4-(4-methylphenyl)-2,3-dihydro-1,4-benzoxazin-7-yl]methanone?
(4,4-difluoropiperidin-1-yl)-[4-(4-methylphenyl)-2,3-dihydro-1,4-benzoxazin-7-yl]methanone has a molecular weight of 372.42 g/mol, XLogP of 4.40, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (4,4-difluoropiperidin-1-yl)-[4-(4-methylphenyl)-2,3-dihydro-1,4-benzoxazin-7-yl]methanone is sourced from PubChem (CID 176677873), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).