8-(5-chloro-3-fluoro-2-pyridinyl)-2-(pyridin-3-ylmethyl)-2,8-diazaspiro[5.5]undecan-3-one

C20H22ClFN4O — CID 70722298

IUPAC8-(5-chloro-3-fluoro-2-pyridinyl)-2-(pyridin-3-ylmethyl)-2,8-diazaspiro[5.5]undecan-3-one
SMILESO=C1CCC2(CCCN(c3ncc(Cl)cc3F)C2)CN1Cc1cccnc1
InChIInChI=1S/C20H22ClFN4O/c21-16-9-17(22)19(24-11-16)25-8-2-5-20(13-25)6-4-18(27)26(14-20)12-15-3-1-7-23-10-15/h1,3,7,9-11H,2,4-6,8,12-14H2
InChIKeyXSEUKXVEJBEJHZ-UHFFFAOYSA-N
MW388.87 g/mol
LogP3.68
Rot. Bonds3

About 8-(5-chloro-3-fluoro-2-pyridinyl)-2-(pyridin-3-ylmethyl)-2,8-diazaspiro[5.5]undecan-3-one

8-(5-chloro-3-fluoro-2-pyridinyl)-2-(pyridin-3-ylmethyl)-2,8-diazaspiro[5.5]undecan-3-one (PubChem CID 70722298) has the molecular formula C20H22ClFN4O and a molecular weight of 388.87 g/mol. Its IUPAC name is 8-(5-chloro-3-fluoro-2-pyridinyl)-2-(pyridin-3-ylmethyl)-2,8-diazaspiro[5.5]undecan-3-one.

Molecular Properties

Compound Name8-(5-chloro-3-fluoro-2-pyridinyl)-2-(pyridin-3-ylmethyl)-2,8-diazaspiro[5.5]undecan-3-one
PubChem CID70722298
Molecular FormulaC20H22ClFN4O
Molecular Weight388.87 g/mol
Exact Mass388.15
IUPAC Name8-(5-chloro-3-fluoro-2-pyridinyl)-2-(pyridin-3-ylmethyl)-2,8-diazaspiro[5.5]undecan-3-one
SMILESO=C1CCC2(CCCN(c3ncc(Cl)cc3F)C2)CN1Cc1cccnc1
InChIInChI=1S/C20H22ClFN4O/c21-16-9-17(22)19(24-11-16)25-8-2-5-20(13-25)6-4-18(27)26(14-20)12-15-3-1-7-23-10-15/h1,3,7,9-11H,2,4-6,8,12-14H2
InChIKeyXSEUKXVEJBEJHZ-UHFFFAOYSA-N
XLogP3.68
TPSA49.33 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500388.87
LogP ≤ 53.68
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 8-(5-chloro-3-fluoro-2-pyridinyl)-2-(pyridin-3-ylmethyl)-2,8-diazaspiro[5.5]undecan-3-one?
The IUPAC name of 8-(5-chloro-3-fluoro-2-pyridinyl)-2-(pyridin-3-ylmethyl)-2,8-diazaspiro[5.5]undecan-3-one (CID 70722298) is 8-(5-chloro-3-fluoro-2-pyridinyl)-2-(pyridin-3-ylmethyl)-2,8-diazaspiro[5.5]undecan-3-one.
What is the SMILES notation for 8-(5-chloro-3-fluoro-2-pyridinyl)-2-(pyridin-3-ylmethyl)-2,8-diazaspiro[5.5]undecan-3-one?
The canonical SMILES for 8-(5-chloro-3-fluoro-2-pyridinyl)-2-(pyridin-3-ylmethyl)-2,8-diazaspiro[5.5]undecan-3-one is O=C1CCC2(CCCN(c3ncc(Cl)cc3F)C2)CN1Cc1cccnc1.
What is the InChIKey of 8-(5-chloro-3-fluoro-2-pyridinyl)-2-(pyridin-3-ylmethyl)-2,8-diazaspiro[5.5]undecan-3-one?
The InChIKey is XSEUKXVEJBEJHZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22ClFN4O/c21-16-9-17(22)19(24-11-16)25-8-2-5-20(13-25)6-4-18(27)26(14-20)12-15-3-1-7-23-10-15/h1,3,7,9-11H,2,4-6,8,12-14H2.
What are the key properties of 8-(5-chloro-3-fluoro-2-pyridinyl)-2-(pyridin-3-ylmethyl)-2,8-diazaspiro[5.5]undecan-3-one?
8-(5-chloro-3-fluoro-2-pyridinyl)-2-(pyridin-3-ylmethyl)-2,8-diazaspiro[5.5]undecan-3-one has a molecular weight of 388.87 g/mol, XLogP of 3.68, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 8-(5-chloro-3-fluoro-2-pyridinyl)-2-(pyridin-3-ylmethyl)-2,8-diazaspiro[5.5]undecan-3-one is sourced from PubChem (CID 70722298), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).