9-[2-[4-(fluoromethyl)-2-pyridinyl]ethyl]-2-methyl-4-phenyl-1-oxa-4,9-diazaspiro[5.5]undecan-3-one

C23H28FN3O2 — CID 129026773

IUPAC9-[2-[4-(fluoromethyl)-2-pyridinyl]ethyl]-2-methyl-4-phenyl-1-oxa-4,9-diazaspiro[5.5]undecan-3-one
SMILESCC1OC2(CCN(CCc3cc(CF)ccn3)CC2)CN(c2ccccc2)C1=O
InChIInChI=1S/C23H28FN3O2/c1-18-22(28)27(21-5-3-2-4-6-21)17-23(29-18)9-13-26(14-10-23)12-8-20-15-19(16-24)7-11-25-20/h2-7,11,15,18H,8-10,12-14,16-17H2,1H3
InChIKeyMLYVMYCFDKBIRP-UHFFFAOYSA-N
MW397.49 g/mol
LogP3.38
Rot. Bonds5

About 9-[2-[4-(fluoromethyl)-2-pyridinyl]ethyl]-2-methyl-4-phenyl-1-oxa-4,9-diazaspiro[5.5]undecan-3-one

9-[2-[4-(fluoromethyl)-2-pyridinyl]ethyl]-2-methyl-4-phenyl-1-oxa-4,9-diazaspiro[5.5]undecan-3-one (PubChem CID 129026773) has the molecular formula C23H28FN3O2 and a molecular weight of 397.49 g/mol. Its IUPAC name is 9-[2-[4-(fluoromethyl)-2-pyridinyl]ethyl]-2-methyl-4-phenyl-1-oxa-4,9-diazaspiro[5.5]undecan-3-one.

Molecular Properties

Compound Name9-[2-[4-(fluoromethyl)-2-pyridinyl]ethyl]-2-methyl-4-phenyl-1-oxa-4,9-diazaspiro[5.5]undecan-3-one
PubChem CID129026773
Molecular FormulaC23H28FN3O2
Molecular Weight397.49 g/mol
Exact Mass397.22
IUPAC Name9-[2-[4-(fluoromethyl)-2-pyridinyl]ethyl]-2-methyl-4-phenyl-1-oxa-4,9-diazaspiro[5.5]undecan-3-one
SMILESCC1OC2(CCN(CCc3cc(CF)ccn3)CC2)CN(c2ccccc2)C1=O
InChIInChI=1S/C23H28FN3O2/c1-18-22(28)27(21-5-3-2-4-6-21)17-23(29-18)9-13-26(14-10-23)12-8-20-15-19(16-24)7-11-25-20/h2-7,11,15,18H,8-10,12-14,16-17H2,1H3
InChIKeyMLYVMYCFDKBIRP-UHFFFAOYSA-N
XLogP3.38
TPSA45.67 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500397.49
LogP ≤ 53.38
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

9-[2-(4-amino-2-pyridinyl)ethyl]-2-methyl-4-phenyl-1-oxa-4,9-diazaspiro[5.5]undecan-3-one
CID 118562412
2-methyl-4-phenyl-9-[2-[4-(trifluoromethyl)-2-pyridinyl]ethyl]-1-oxa-4,9-diazaspiro[5.5]undecan-3-one
CID 118562605
2-[2-(2-methyl-3-oxo-4-phenyl-1-oxa-4,9-diazaspiro[5.5]undecan-9-yl)ethyl]pyridine-4-carbonitrile
CID 118562353
9-[2-(3-fluorophenyl)ethyl]-2-methyl-4-phenyl-1-oxa-4,9-diazaspiro[5.5]undecan-3-one
CID 118562440
9-[2-(3-fluoro-2-pyridinyl)ethyl]-2-methyl-4-phenyl-1-oxa-4,9-diazaspiro[5.5]undecan-3-one;hydrochloride
CID 126744952
2-methyl-9-[2-(4-methylphenyl)ethyl]-4-phenyl-1-oxa-4,9-diazaspiro[5.5]undecan-3-one
CID 155632216
2-methyl-4-phenyl-9-(2-pyridin-3-yloxyethyl)-1-oxa-4,9-diazaspiro[5.5]undecan-3-one
CID 118567665
2-methyl-9-[2-[3-(methylaminosulfanyl)phenyl]ethyl]-4-phenyl-1-oxa-4,9-diazaspiro[5.5]undecan-3-one
CID 144971251
methyl 4-[2-(2-methyl-3-oxo-4-phenyl-1-oxa-4,9-diazaspiro[5.5]undecan-9-yl)ethyl]benzoate;hydrochloride
CID 126744804
3-[2-methyl-3-oxo-9-(2-phenylethyl)-1-oxa-4,9-diazaspiro[5.5]undecan-4-yl]benzonitrile;hydrochloride
CID 126744903
2-methyl-4,9-bis(2-phenylethyl)-1-oxa-4,9-diazaspiro[5.5]undecan-3-one
CID 118562325
4-(2-fluorophenyl)-9-[2-(6-fluoro-2-pyridinyl)ethyl]-2-methyl-1-oxa-4,9-diazaspiro[5.5]undecan-3-one
CID 118562563

Frequently Asked Questions

What is the IUPAC name of 9-[2-[4-(fluoromethyl)-2-pyridinyl]ethyl]-2-methyl-4-phenyl-1-oxa-4,9-diazaspiro[5.5]undecan-3-one?
The IUPAC name of 9-[2-[4-(fluoromethyl)-2-pyridinyl]ethyl]-2-methyl-4-phenyl-1-oxa-4,9-diazaspiro[5.5]undecan-3-one (CID 129026773) is 9-[2-[4-(fluoromethyl)-2-pyridinyl]ethyl]-2-methyl-4-phenyl-1-oxa-4,9-diazaspiro[5.5]undecan-3-one.
What is the SMILES notation for 9-[2-[4-(fluoromethyl)-2-pyridinyl]ethyl]-2-methyl-4-phenyl-1-oxa-4,9-diazaspiro[5.5]undecan-3-one?
The canonical SMILES for 9-[2-[4-(fluoromethyl)-2-pyridinyl]ethyl]-2-methyl-4-phenyl-1-oxa-4,9-diazaspiro[5.5]undecan-3-one is CC1OC2(CCN(CCc3cc(CF)ccn3)CC2)CN(c2ccccc2)C1=O.
What is the InChIKey of 9-[2-[4-(fluoromethyl)-2-pyridinyl]ethyl]-2-methyl-4-phenyl-1-oxa-4,9-diazaspiro[5.5]undecan-3-one?
The InChIKey is MLYVMYCFDKBIRP-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H28FN3O2/c1-18-22(28)27(21-5-3-2-4-6-21)17-23(29-18)9-13-26(14-10-23)12-8-20-15-19(16-24)7-11-25-20/h2-7,11,15,18H,8-10,12-14,16-17H2,1H3.
What are the key properties of 9-[2-[4-(fluoromethyl)-2-pyridinyl]ethyl]-2-methyl-4-phenyl-1-oxa-4,9-diazaspiro[5.5]undecan-3-one?
9-[2-[4-(fluoromethyl)-2-pyridinyl]ethyl]-2-methyl-4-phenyl-1-oxa-4,9-diazaspiro[5.5]undecan-3-one has a molecular weight of 397.49 g/mol, XLogP of 3.38, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 9-[2-[4-(fluoromethyl)-2-pyridinyl]ethyl]-2-methyl-4-phenyl-1-oxa-4,9-diazaspiro[5.5]undecan-3-one is sourced from PubChem (CID 129026773), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).