(5-fluoro-2-pyridinyl)-[2-methyl-9-(2-phenylethyl)-1-oxa-4,9-diazaspiro[5.5]undecan-4-yl]methanone

C23H28FN3O2 — CID 118562243

IUPAC(5-fluoro-2-pyridinyl)-[2-methyl-9-(2-phenylethyl)-1-oxa-4,9-diazaspiro[5.5]undecan-4-yl]methanone
SMILESCC1CN(C(=O)c2ccc(F)cn2)CC2(CCN(CCc3ccccc3)CC2)O1
InChIInChI=1S/C23H28FN3O2/c1-18-16-27(22(28)21-8-7-20(24)15-25-21)17-23(29-18)10-13-26(14-11-23)12-9-19-5-3-2-4-6-19/h2-8,15,18H,9-14,16-17H2,1H3
InChIKeyOWHWCCMXHHIRDR-UHFFFAOYSA-N
MW397.49 g/mol
LogP3.16
Rot. Bonds4

About (5-fluoro-2-pyridinyl)-[2-methyl-9-(2-phenylethyl)-1-oxa-4,9-diazaspiro[5.5]undecan-4-yl]methanone

(5-fluoro-2-pyridinyl)-[2-methyl-9-(2-phenylethyl)-1-oxa-4,9-diazaspiro[5.5]undecan-4-yl]methanone (PubChem CID 118562243) has the molecular formula C23H28FN3O2 and a molecular weight of 397.49 g/mol. Its IUPAC name is (5-fluoro-2-pyridinyl)-[2-methyl-9-(2-phenylethyl)-1-oxa-4,9-diazaspiro[5.5]undecan-4-yl]methanone.

Molecular Properties

Compound Name(5-fluoro-2-pyridinyl)-[2-methyl-9-(2-phenylethyl)-1-oxa-4,9-diazaspiro[5.5]undecan-4-yl]methanone
PubChem CID118562243
Molecular FormulaC23H28FN3O2
Molecular Weight397.49 g/mol
Exact Mass397.22
IUPAC Name(5-fluoro-2-pyridinyl)-[2-methyl-9-(2-phenylethyl)-1-oxa-4,9-diazaspiro[5.5]undecan-4-yl]methanone
SMILESCC1CN(C(=O)c2ccc(F)cn2)CC2(CCN(CCc3ccccc3)CC2)O1
InChIInChI=1S/C23H28FN3O2/c1-18-16-27(22(28)21-8-7-20(24)15-25-21)17-23(29-18)10-13-26(14-11-23)12-9-19-5-3-2-4-6-19/h2-8,15,18H,9-14,16-17H2,1H3
InChIKeyOWHWCCMXHHIRDR-UHFFFAOYSA-N
XLogP3.16
TPSA45.67 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500397.49
LogP ≤ 53.16
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

[9-[2-(5-fluoro-3-pyridinyl)ethyl]-2-methyl-1-oxa-4,9-diazaspiro[5.5]undecan-4-yl]-phenylmethanone
CID 118570230
[9-[2-(5-fluoro-3-pyridinyl)ethyl]-2-methyl-1-oxa-4,9-diazaspiro[5.5]undecan-4-yl]-phenylmethanone;hydrochloride
CID 130202680
1-[3-[2-(4-benzoyl-2-methyl-1-oxa-4,9-diazaspiro[5.5]undecan-9-yl)ethyl]phenyl]propan-2-one
CID 162125829
[9-[2-(3-chloro-2-pyridinyl)ethyl]-2-methyl-1-oxa-4,9-diazaspiro[5.5]undecan-4-yl]-phenylmethanone
CID 118562225
(2-fluorophenyl)-[9-[2-(3-fluoro-2-pyridinyl)ethyl]-2-methyl-1-oxa-4,9-diazaspiro[5.5]undecan-4-yl]methanone;methane
CID 159118723
(2,4-difluorophenyl)-[9-[2-(3-fluoro-2-pyridinyl)ethyl]-2-methyl-1-oxa-4,9-diazaspiro[5.5]undecan-4-yl]methanone
CID 118562297
[9-[2-(5-fluoro-2-pyridinyl)ethyl]-2-methyl-1-oxa-4,9-diazaspiro[5.5]undecan-4-yl]-phenylmethanol
CID 130223130
tert-butyl 4-[5-(chloromethyl)pyridine-2-carbonyl]-2-methyl-1-oxa-4,9-diazaspiro[5.5]undecane-9-carboxylate
CID 141469930
(2-fluorophenyl)-[8-[2-(3-fluoro-2-pyridinyl)ethyl]-4-oxa-8,12-diazadispiro[2.1.55.33]tridecan-12-yl]methanone;1-[9-[2-(3-fluoro-2-pyridinyl)ethyl]-2-methyl-1-oxa-4,9-diazaspiro[5.5]undecan-4-yl]propan-1-one
CID 118562460
2-methyl-4,9-bis(2-phenylethyl)-1-oxa-4,9-diazaspiro[5.5]undecan-3-one
CID 118562325
(5-fluoro-2-pyridinyl)-[9-(2-phenylethyl)-1-oxa-4,9-diazaspiro[5.5]undecan-4-yl]methanol
CID 135314413
2-(2-hydroxyethyl)-4-methyl-9-(2-phenylethyl)-1-oxa-4,9-diazaspiro[5.5]undecan-3-one
CID 118561038

Frequently Asked Questions

What is the IUPAC name of (5-fluoro-2-pyridinyl)-[2-methyl-9-(2-phenylethyl)-1-oxa-4,9-diazaspiro[5.5]undecan-4-yl]methanone?
The IUPAC name of (5-fluoro-2-pyridinyl)-[2-methyl-9-(2-phenylethyl)-1-oxa-4,9-diazaspiro[5.5]undecan-4-yl]methanone (CID 118562243) is (5-fluoro-2-pyridinyl)-[2-methyl-9-(2-phenylethyl)-1-oxa-4,9-diazaspiro[5.5]undecan-4-yl]methanone.
What is the SMILES notation for (5-fluoro-2-pyridinyl)-[2-methyl-9-(2-phenylethyl)-1-oxa-4,9-diazaspiro[5.5]undecan-4-yl]methanone?
The canonical SMILES for (5-fluoro-2-pyridinyl)-[2-methyl-9-(2-phenylethyl)-1-oxa-4,9-diazaspiro[5.5]undecan-4-yl]methanone is CC1CN(C(=O)c2ccc(F)cn2)CC2(CCN(CCc3ccccc3)CC2)O1.
What is the InChIKey of (5-fluoro-2-pyridinyl)-[2-methyl-9-(2-phenylethyl)-1-oxa-4,9-diazaspiro[5.5]undecan-4-yl]methanone?
The InChIKey is OWHWCCMXHHIRDR-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H28FN3O2/c1-18-16-27(22(28)21-8-7-20(24)15-25-21)17-23(29-18)10-13-26(14-11-23)12-9-19-5-3-2-4-6-19/h2-8,15,18H,9-14,16-17H2,1H3.
What are the key properties of (5-fluoro-2-pyridinyl)-[2-methyl-9-(2-phenylethyl)-1-oxa-4,9-diazaspiro[5.5]undecan-4-yl]methanone?
(5-fluoro-2-pyridinyl)-[2-methyl-9-(2-phenylethyl)-1-oxa-4,9-diazaspiro[5.5]undecan-4-yl]methanone has a molecular weight of 397.49 g/mol, XLogP of 3.16, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (5-fluoro-2-pyridinyl)-[2-methyl-9-(2-phenylethyl)-1-oxa-4,9-diazaspiro[5.5]undecan-4-yl]methanone is sourced from PubChem (CID 118562243), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).