[9-[2-(5-fluoro-3-pyridinyl)ethyl]-2-methyl-1-oxa-4,9-diazaspiro[5.5]undecan-4-yl]-phenylmethanone

C23H28FN3O2 — CID 118570230

IUPAC[9-[2-(5-fluoro-3-pyridinyl)ethyl]-2-methyl-1-oxa-4,9-diazaspiro[5.5]undecan-4-yl]-phenylmethanone
SMILESCC1CN(C(=O)c2ccccc2)CC2(CCN(CCc3cncc(F)c3)CC2)O1
InChIInChI=1S/C23H28FN3O2/c1-18-16-27(22(28)20-5-3-2-4-6-20)17-23(29-18)8-11-26(12-9-23)10-7-19-13-21(24)15-25-14-19/h2-6,13-15,18H,7-12,16-17H2,1H3
InChIKeyPANUOLZMYLJZGS-UHFFFAOYSA-N
MW397.49 g/mol
LogP3.16
Rot. Bonds4

About [9-[2-(5-fluoro-3-pyridinyl)ethyl]-2-methyl-1-oxa-4,9-diazaspiro[5.5]undecan-4-yl]-phenylmethanone

[9-[2-(5-fluoro-3-pyridinyl)ethyl]-2-methyl-1-oxa-4,9-diazaspiro[5.5]undecan-4-yl]-phenylmethanone (PubChem CID 118570230) has the molecular formula C23H28FN3O2 and a molecular weight of 397.49 g/mol. Its IUPAC name is [9-[2-(5-fluoro-3-pyridinyl)ethyl]-2-methyl-1-oxa-4,9-diazaspiro[5.5]undecan-4-yl]-phenylmethanone.

Molecular Properties

Compound Name[9-[2-(5-fluoro-3-pyridinyl)ethyl]-2-methyl-1-oxa-4,9-diazaspiro[5.5]undecan-4-yl]-phenylmethanone
PubChem CID118570230
Molecular FormulaC23H28FN3O2
Molecular Weight397.49 g/mol
Exact Mass397.22
IUPAC Name[9-[2-(5-fluoro-3-pyridinyl)ethyl]-2-methyl-1-oxa-4,9-diazaspiro[5.5]undecan-4-yl]-phenylmethanone
SMILESCC1CN(C(=O)c2ccccc2)CC2(CCN(CCc3cncc(F)c3)CC2)O1
InChIInChI=1S/C23H28FN3O2/c1-18-16-27(22(28)20-5-3-2-4-6-20)17-23(29-18)8-11-26(12-9-23)10-7-19-13-21(24)15-25-14-19/h2-6,13-15,18H,7-12,16-17H2,1H3
InChIKeyPANUOLZMYLJZGS-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;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
(5-fluoro-2-pyridinyl)-[2-methyl-9-(2-phenylethyl)-1-oxa-4,9-diazaspiro[5.5]undecan-4-yl]methanone
CID 118562243
[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
(3-methoxyphenyl)-[9-(2-phenylethyl)-1-oxa-4,9-diazaspiro[5.5]undecan-4-yl]methanone
CID 118562293
(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
N-[3-[2-(4-benzoyl-1-oxa-4,9-diazaspiro[5.5]undecan-9-yl)ethyl]phenyl]methanesulfonamide
CID 118562470
9-[2-(3-fluorophenyl)ethyl]-2-methyl-4-phenyl-1-oxa-4,9-diazaspiro[5.5]undecan-3-one
CID 118562440
2-methyl-4,9-bis(2-phenylethyl)-1-oxa-4,9-diazaspiro[5.5]undecan-3-one
CID 118562325

Frequently Asked Questions

What is the IUPAC name of [9-[2-(5-fluoro-3-pyridinyl)ethyl]-2-methyl-1-oxa-4,9-diazaspiro[5.5]undecan-4-yl]-phenylmethanone?
The IUPAC name of [9-[2-(5-fluoro-3-pyridinyl)ethyl]-2-methyl-1-oxa-4,9-diazaspiro[5.5]undecan-4-yl]-phenylmethanone (CID 118570230) is [9-[2-(5-fluoro-3-pyridinyl)ethyl]-2-methyl-1-oxa-4,9-diazaspiro[5.5]undecan-4-yl]-phenylmethanone.
What is the SMILES notation for [9-[2-(5-fluoro-3-pyridinyl)ethyl]-2-methyl-1-oxa-4,9-diazaspiro[5.5]undecan-4-yl]-phenylmethanone?
The canonical SMILES for [9-[2-(5-fluoro-3-pyridinyl)ethyl]-2-methyl-1-oxa-4,9-diazaspiro[5.5]undecan-4-yl]-phenylmethanone is CC1CN(C(=O)c2ccccc2)CC2(CCN(CCc3cncc(F)c3)CC2)O1.
What is the InChIKey of [9-[2-(5-fluoro-3-pyridinyl)ethyl]-2-methyl-1-oxa-4,9-diazaspiro[5.5]undecan-4-yl]-phenylmethanone?
The InChIKey is PANUOLZMYLJZGS-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H28FN3O2/c1-18-16-27(22(28)20-5-3-2-4-6-20)17-23(29-18)8-11-26(12-9-23)10-7-19-13-21(24)15-25-14-19/h2-6,13-15,18H,7-12,16-17H2,1H3.
What are the key properties of [9-[2-(5-fluoro-3-pyridinyl)ethyl]-2-methyl-1-oxa-4,9-diazaspiro[5.5]undecan-4-yl]-phenylmethanone?
[9-[2-(5-fluoro-3-pyridinyl)ethyl]-2-methyl-1-oxa-4,9-diazaspiro[5.5]undecan-4-yl]-phenylmethanone 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 [9-[2-(5-fluoro-3-pyridinyl)ethyl]-2-methyl-1-oxa-4,9-diazaspiro[5.5]undecan-4-yl]-phenylmethanone is sourced from PubChem (CID 118570230), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).