3,4-dimethyl-7-[4-[2-[2-[(5-methylsulfonyl-2-pyridinyl)oxy]ethyl]cyclopropyl]piperidin-1-yl]-4,5-dihydrooxazepine

C23H33N3O4S — CID 123993495

IUPAC3,4-dimethyl-7-[4-[2-[2-[(5-methylsulfonyl-2-pyridinyl)oxy]ethyl]cyclopropyl]piperidin-1-yl]-4,5-dihydrooxazepine
SMILESCC1=NOC(N2CCC(C3CC3CCOc3ccc(S(C)(=O)=O)cn3)CC2)=CCC1C
InChIInChI=1S/C23H33N3O4S/c1-16-4-7-23(30-25-17(16)2)26-11-8-18(9-12-26)21-14-19(21)10-13-29-22-6-5-20(15-24-22)31(3,27)28/h5-7,15-16,18-19,21H,4,8-14H2,1-3H3
InChIKeyKKZRCXICSVUDIO-UHFFFAOYSA-N
MW447.60 g/mol
LogP3.88
Rot. Bonds7

About 3,4-dimethyl-7-[4-[2-[2-[(5-methylsulfonyl-2-pyridinyl)oxy]ethyl]cyclopropyl]piperidin-1-yl]-4,5-dihydrooxazepine

3,4-dimethyl-7-[4-[2-[2-[(5-methylsulfonyl-2-pyridinyl)oxy]ethyl]cyclopropyl]piperidin-1-yl]-4,5-dihydrooxazepine (PubChem CID 123993495) has the molecular formula C23H33N3O4S and a molecular weight of 447.60 g/mol. Its IUPAC name is 3,4-dimethyl-7-[4-[2-[2-[(5-methylsulfonyl-2-pyridinyl)oxy]ethyl]cyclopropyl]piperidin-1-yl]-4,5-dihydrooxazepine.

Molecular Properties

Compound Name3,4-dimethyl-7-[4-[2-[2-[(5-methylsulfonyl-2-pyridinyl)oxy]ethyl]cyclopropyl]piperidin-1-yl]-4,5-dihydrooxazepine
PubChem CID123993495
Molecular FormulaC23H33N3O4S
Molecular Weight447.60 g/mol
Exact Mass447.22
IUPAC Name3,4-dimethyl-7-[4-[2-[2-[(5-methylsulfonyl-2-pyridinyl)oxy]ethyl]cyclopropyl]piperidin-1-yl]-4,5-dihydrooxazepine
SMILESCC1=NOC(N2CCC(C3CC3CCOc3ccc(S(C)(=O)=O)cn3)CC2)=CCC1C
InChIInChI=1S/C23H33N3O4S/c1-16-4-7-23(30-25-17(16)2)26-11-8-18(9-12-26)21-14-19(21)10-13-29-22-6-5-20(15-24-22)31(3,27)28/h5-7,15-16,18-19,21H,4,8-14H2,1-3H3
InChIKeyKKZRCXICSVUDIO-UHFFFAOYSA-N
XLogP3.88
TPSA81.09 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500447.60
LogP ≤ 53.88
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Analyze 3,4-dimethyl-7-[4-[2-[2-[(5-methylsulfonyl-2-pyridinyl)oxy]ethyl]cyclopropyl]piperidin-1-yl]-4,5-dihydrooxazepine with MolForge

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Related Compounds

5-[4-[2-[2-[(5-methylsulfonyl-2-pyridinyl)oxy]ethyl]cyclopropyl]piperidin-1-yl]-3-propyl-1,2,4-oxadiazole
CID 123848959
2-cyclopentyl-5-[4-[2-[2-[(5-methylsulfonyl-2-pyridinyl)oxy]ethyl]cyclopropyl]piperidin-1-yl]-1,3,4-oxadiazole
CID 123285120
2-[2-[2-[1-(2,2-difluoropropyl)piperidin-4-yl]cyclopropyl]ethoxy]-5-methylsulfonylpyridine
CID 78097518
2-[4-[(1R,2S)-2-[2-[(5-methylsulfonyl-2-pyridinyl)oxy]ethyl]cyclopropyl]piperidin-1-yl]-5-phenyl-1,3,4-oxadiazole
CID 70856297
3-[5-[4-[(1R)-2-[2-[(5-methylsulfonyl-2-pyridinyl)oxy]ethyl]cyclopropyl]piperidin-1-yl]-1,2,4-oxadiazol-3-yl]propanal
CID 129310065
3-(methoxymethyl)-5-[4-[(1R)-2-[2-[(5-methylsulfonyl-2-pyridinyl)oxy]ethyl]cyclopropyl]piperidin-1-yl]-1,2,4-oxadiazole
CID 129310068
3-[4-[(1R,2S)-2-[2-[(5-methylsulfonyl-2-pyridinyl)oxy]ethyl]cyclopropyl]piperidin-1-yl]-5-[1-(trifluoromethyl)cyclopropyl]-1,2,4-oxadiazole
CID 66562346
2-(2-cyclopropylethoxy)-5-methylsulfonylpyridine
CID 123409029
N-[2-[2-[1-(5-chloropyrimidin-2-yl)piperidin-4-yl]cyclopropyl]ethyl]-5-methylsulfonylpyridin-2-amine
CID 75586277
5-methyl-2-[4-[(1R,2R)-2-[(5-methylsulfonyl-2-pyridinyl)methoxymethyl]cyclopropyl]piperidin-1-yl]pyrimidine
CID 71135257
1-(azetidin-1-yl)-2-[6-[2-[(1S,2S)-2-[1-(5-ethylpyrimidin-2-yl)piperidin-4-yl]cyclopropyl]ethoxy]-3-pyridinyl]ethanone
CID 118272398
4-[(1R,2S)-2-[2-(4-methylsulfonylphenoxy)ethyl]cyclopropyl]piperidine
CID 141268685

Frequently Asked Questions

What is the IUPAC name of 3,4-dimethyl-7-[4-[2-[2-[(5-methylsulfonyl-2-pyridinyl)oxy]ethyl]cyclopropyl]piperidin-1-yl]-4,5-dihydrooxazepine?
The IUPAC name of 3,4-dimethyl-7-[4-[2-[2-[(5-methylsulfonyl-2-pyridinyl)oxy]ethyl]cyclopropyl]piperidin-1-yl]-4,5-dihydrooxazepine (CID 123993495) is 3,4-dimethyl-7-[4-[2-[2-[(5-methylsulfonyl-2-pyridinyl)oxy]ethyl]cyclopropyl]piperidin-1-yl]-4,5-dihydrooxazepine.
What is the SMILES notation for 3,4-dimethyl-7-[4-[2-[2-[(5-methylsulfonyl-2-pyridinyl)oxy]ethyl]cyclopropyl]piperidin-1-yl]-4,5-dihydrooxazepine?
The canonical SMILES for 3,4-dimethyl-7-[4-[2-[2-[(5-methylsulfonyl-2-pyridinyl)oxy]ethyl]cyclopropyl]piperidin-1-yl]-4,5-dihydrooxazepine is CC1=NOC(N2CCC(C3CC3CCOc3ccc(S(C)(=O)=O)cn3)CC2)=CCC1C.
What is the InChIKey of 3,4-dimethyl-7-[4-[2-[2-[(5-methylsulfonyl-2-pyridinyl)oxy]ethyl]cyclopropyl]piperidin-1-yl]-4,5-dihydrooxazepine?
The InChIKey is KKZRCXICSVUDIO-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H33N3O4S/c1-16-4-7-23(30-25-17(16)2)26-11-8-18(9-12-26)21-14-19(21)10-13-29-22-6-5-20(15-24-22)31(3,27)28/h5-7,15-16,18-19,21H,4,8-14H2,1-3H3.
What are the key properties of 3,4-dimethyl-7-[4-[2-[2-[(5-methylsulfonyl-2-pyridinyl)oxy]ethyl]cyclopropyl]piperidin-1-yl]-4,5-dihydrooxazepine?
3,4-dimethyl-7-[4-[2-[2-[(5-methylsulfonyl-2-pyridinyl)oxy]ethyl]cyclopropyl]piperidin-1-yl]-4,5-dihydrooxazepine has a molecular weight of 447.60 g/mol, XLogP of 3.88, 7 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3,4-dimethyl-7-[4-[2-[2-[(5-methylsulfonyl-2-pyridinyl)oxy]ethyl]cyclopropyl]piperidin-1-yl]-4,5-dihydrooxazepine is sourced from PubChem (CID 123993495), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).