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

C23H26F3N3O2 — CID 118562297

IUPAC(2,4-difluorophenyl)-[9-[2-(3-fluoro-2-pyridinyl)ethyl]-2-methyl-1-oxa-4,9-diazaspiro[5.5]undecan-4-yl]methanone
SMILESCC1CN(C(=O)c2ccc(F)cc2F)CC2(CCN(CCc3ncccc3F)CC2)O1
InChIInChI=1S/C23H26F3N3O2/c1-16-14-29(22(30)18-5-4-17(24)13-20(18)26)15-23(31-16)7-11-28(12-8-23)10-6-21-19(25)3-2-9-27-21/h2-5,9,13,16H,6-8,10-12,14-15H2,1H3
InChIKeyAGCIAOJNXBKWOW-UHFFFAOYSA-N
MW433.47 g/mol
LogP3.44
Rot. Bonds4

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

(2,4-difluorophenyl)-[9-[2-(3-fluoro-2-pyridinyl)ethyl]-2-methyl-1-oxa-4,9-diazaspiro[5.5]undecan-4-yl]methanone (PubChem CID 118562297) has the molecular formula C23H26F3N3O2 and a molecular weight of 433.47 g/mol. Its IUPAC name is (2,4-difluorophenyl)-[9-[2-(3-fluoro-2-pyridinyl)ethyl]-2-methyl-1-oxa-4,9-diazaspiro[5.5]undecan-4-yl]methanone.

Molecular Properties

Compound Name(2,4-difluorophenyl)-[9-[2-(3-fluoro-2-pyridinyl)ethyl]-2-methyl-1-oxa-4,9-diazaspiro[5.5]undecan-4-yl]methanone
PubChem CID118562297
Molecular FormulaC23H26F3N3O2
Molecular Weight433.47 g/mol
Exact Mass433.20
IUPAC Name(2,4-difluorophenyl)-[9-[2-(3-fluoro-2-pyridinyl)ethyl]-2-methyl-1-oxa-4,9-diazaspiro[5.5]undecan-4-yl]methanone
SMILESCC1CN(C(=O)c2ccc(F)cc2F)CC2(CCN(CCc3ncccc3F)CC2)O1
InChIInChI=1S/C23H26F3N3O2/c1-16-14-29(22(30)18-5-4-17(24)13-20(18)26)15-23(31-16)7-11-28(12-8-23)10-6-21-19(25)3-2-9-27-21/h2-5,9,13,16H,6-8,10-12,14-15H2,1H3
InChIKeyAGCIAOJNXBKWOW-UHFFFAOYSA-N
XLogP3.44
TPSA45.67 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500433.47
LogP ≤ 53.44
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

(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-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
9-[2-(3-fluoro-2-pyridinyl)ethyl]-2-methyl-4-propan-2-yl-1-oxa-4,9-diazaspiro[5.5]undecane
CID 135374678
[9-[2-(3-chloro-2-pyridinyl)ethyl]-2-methyl-1-oxa-4,9-diazaspiro[5.5]undecan-4-yl]-phenylmethanone
CID 118562225
[8-[2-(3-fluoro-2-pyridinyl)ethyl]-4-oxa-8,12-diazadispiro[2.1.55.33]tridecan-12-yl]-(2-methoxyphenyl)methanone
CID 118562285
(5-fluoro-2-pyridinyl)-[2-methyl-9-(2-phenylethyl)-1-oxa-4,9-diazaspiro[5.5]undecan-4-yl]methanone
CID 118562243
[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
9-[2-(3-fluoro-2-pyridinyl)ethyl]-2-methyl-4-phenyl-1-oxa-4,9-diazaspiro[5.5]undecan-3-one;hydrochloride
CID 126744952
1-[3-[2-(4-benzoyl-2-methyl-1-oxa-4,9-diazaspiro[5.5]undecan-9-yl)ethyl]phenyl]propan-2-one
CID 162125829
(2,4-difluorophenyl)-[4-[2-(1-methylimidazol-2-yl)ethyl]-1,4-diazepan-1-yl]methanone
CID 137338230
(2,4-difluorophenyl)-(4-hydroxy-4-pyridin-2-ylpiperidin-1-yl)methanone
CID 16668261

Frequently Asked Questions

What is the IUPAC name of (2,4-difluorophenyl)-[9-[2-(3-fluoro-2-pyridinyl)ethyl]-2-methyl-1-oxa-4,9-diazaspiro[5.5]undecan-4-yl]methanone?
The IUPAC name of (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) is (2,4-difluorophenyl)-[9-[2-(3-fluoro-2-pyridinyl)ethyl]-2-methyl-1-oxa-4,9-diazaspiro[5.5]undecan-4-yl]methanone.
What is the SMILES notation for (2,4-difluorophenyl)-[9-[2-(3-fluoro-2-pyridinyl)ethyl]-2-methyl-1-oxa-4,9-diazaspiro[5.5]undecan-4-yl]methanone?
The canonical SMILES for (2,4-difluorophenyl)-[9-[2-(3-fluoro-2-pyridinyl)ethyl]-2-methyl-1-oxa-4,9-diazaspiro[5.5]undecan-4-yl]methanone is CC1CN(C(=O)c2ccc(F)cc2F)CC2(CCN(CCc3ncccc3F)CC2)O1.
What is the InChIKey of (2,4-difluorophenyl)-[9-[2-(3-fluoro-2-pyridinyl)ethyl]-2-methyl-1-oxa-4,9-diazaspiro[5.5]undecan-4-yl]methanone?
The InChIKey is AGCIAOJNXBKWOW-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H26F3N3O2/c1-16-14-29(22(30)18-5-4-17(24)13-20(18)26)15-23(31-16)7-11-28(12-8-23)10-6-21-19(25)3-2-9-27-21/h2-5,9,13,16H,6-8,10-12,14-15H2,1H3.
What are the key properties of (2,4-difluorophenyl)-[9-[2-(3-fluoro-2-pyridinyl)ethyl]-2-methyl-1-oxa-4,9-diazaspiro[5.5]undecan-4-yl]methanone?
(2,4-difluorophenyl)-[9-[2-(3-fluoro-2-pyridinyl)ethyl]-2-methyl-1-oxa-4,9-diazaspiro[5.5]undecan-4-yl]methanone has a molecular weight of 433.47 g/mol, XLogP of 3.44, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2,4-difluorophenyl)-[9-[2-(3-fluoro-2-pyridinyl)ethyl]-2-methyl-1-oxa-4,9-diazaspiro[5.5]undecan-4-yl]methanone is sourced from PubChem (CID 118562297), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).