(4R,5S)-4-(3,4-difluorophenyl)-2-(pyridin-2-ylmethyl)-10-oxa-2,6-diazaspiro[4.6]undecan-7-one

C20H21F2N3O2 — CID 92577462

IUPAC(4R,5S)-4-(3,4-difluorophenyl)-2-(pyridin-2-ylmethyl)-10-oxa-2,6-diazaspiro[4.6]undecan-7-one
SMILESO=C1CCOC[C@]2(CN(Cc3ccccn3)C[C@H]2c2ccc(F)c(F)c2)N1
InChIInChI=1S/C20H21F2N3O2/c21-17-5-4-14(9-18(17)22)16-11-25(10-15-3-1-2-7-23-15)12-20(16)13-27-8-6-19(26)24-20/h1-5,7,9,16H,6,8,10-13H2,(H,24,26)/t16-,20-/m0/s1
InChIKeyAZTSCVNLWWNVSL-JXFKEZNVSA-N
MW373.40 g/mol
LogP2.23
Rot. Bonds3

About (4R,5S)-4-(3,4-difluorophenyl)-2-(pyridin-2-ylmethyl)-10-oxa-2,6-diazaspiro[4.6]undecan-7-one

(4R,5S)-4-(3,4-difluorophenyl)-2-(pyridin-2-ylmethyl)-10-oxa-2,6-diazaspiro[4.6]undecan-7-one (PubChem CID 92577462) has the molecular formula C20H21F2N3O2 and a molecular weight of 373.40 g/mol. Its IUPAC name is (4R,5S)-4-(3,4-difluorophenyl)-2-(pyridin-2-ylmethyl)-10-oxa-2,6-diazaspiro[4.6]undecan-7-one.

Molecular Properties

Compound Name(4R,5S)-4-(3,4-difluorophenyl)-2-(pyridin-2-ylmethyl)-10-oxa-2,6-diazaspiro[4.6]undecan-7-one
PubChem CID92577462
Molecular FormulaC20H21F2N3O2
Molecular Weight373.40 g/mol
Exact Mass373.16
IUPAC Name(4R,5S)-4-(3,4-difluorophenyl)-2-(pyridin-2-ylmethyl)-10-oxa-2,6-diazaspiro[4.6]undecan-7-one
SMILESO=C1CCOC[C@]2(CN(Cc3ccccn3)C[C@H]2c2ccc(F)c(F)c2)N1
InChIInChI=1S/C20H21F2N3O2/c21-17-5-4-14(9-18(17)22)16-11-25(10-15-3-1-2-7-23-15)12-20(16)13-27-8-6-19(26)24-20/h1-5,7,9,16H,6,8,10-13H2,(H,24,26)/t16-,20-/m0/s1
InChIKeyAZTSCVNLWWNVSL-JXFKEZNVSA-N
XLogP2.23
TPSA54.46 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500373.40
LogP ≤ 52.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (4R,5S)-4-(3,4-difluorophenyl)-2-(pyridin-2-ylmethyl)-10-oxa-2,6-diazaspiro[4.6]undecan-7-one?
The IUPAC name of (4R,5S)-4-(3,4-difluorophenyl)-2-(pyridin-2-ylmethyl)-10-oxa-2,6-diazaspiro[4.6]undecan-7-one (CID 92577462) is (4R,5S)-4-(3,4-difluorophenyl)-2-(pyridin-2-ylmethyl)-10-oxa-2,6-diazaspiro[4.6]undecan-7-one.
What is the SMILES notation for (4R,5S)-4-(3,4-difluorophenyl)-2-(pyridin-2-ylmethyl)-10-oxa-2,6-diazaspiro[4.6]undecan-7-one?
The canonical SMILES for (4R,5S)-4-(3,4-difluorophenyl)-2-(pyridin-2-ylmethyl)-10-oxa-2,6-diazaspiro[4.6]undecan-7-one is O=C1CCOC[C@]2(CN(Cc3ccccn3)C[C@H]2c2ccc(F)c(F)c2)N1.
What is the InChIKey of (4R,5S)-4-(3,4-difluorophenyl)-2-(pyridin-2-ylmethyl)-10-oxa-2,6-diazaspiro[4.6]undecan-7-one?
The InChIKey is AZTSCVNLWWNVSL-JXFKEZNVSA-N. The full InChI is InChI=1S/C20H21F2N3O2/c21-17-5-4-14(9-18(17)22)16-11-25(10-15-3-1-2-7-23-15)12-20(16)13-27-8-6-19(26)24-20/h1-5,7,9,16H,6,8,10-13H2,(H,24,26)/t16-,20-/m0/s1.
What are the key properties of (4R,5S)-4-(3,4-difluorophenyl)-2-(pyridin-2-ylmethyl)-10-oxa-2,6-diazaspiro[4.6]undecan-7-one?
(4R,5S)-4-(3,4-difluorophenyl)-2-(pyridin-2-ylmethyl)-10-oxa-2,6-diazaspiro[4.6]undecan-7-one has a molecular weight of 373.40 g/mol, XLogP of 2.23, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (4R,5S)-4-(3,4-difluorophenyl)-2-(pyridin-2-ylmethyl)-10-oxa-2,6-diazaspiro[4.6]undecan-7-one is sourced from PubChem (CID 92577462), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).