(4R,5S)-4-(3,5-difluorophenyl)-2-(oxan-4-yl)-2,6-diazaspiro[4.6]undecan-7-one

C20H26F2N2O2 — CID 110131018

IUPAC(4R,5S)-4-(3,5-difluorophenyl)-2-(oxan-4-yl)-2,6-diazaspiro[4.6]undecan-7-one
SMILESO=C1CCCC[C@]2(CN(C3CCOCC3)C[C@H]2c2cc(F)cc(F)c2)N1
InChIInChI=1S/C20H26F2N2O2/c21-15-9-14(10-16(22)11-15)18-12-24(17-4-7-26-8-5-17)13-20(18)6-2-1-3-19(25)23-20/h9-11,17-18H,1-8,12-13H2,(H,23,25)/t18-,20+/m0/s1
InChIKeyAKMSOUODKXXSHL-AZUAARDMSA-N
MW364.44 g/mol
LogP2.97
Rot. Bonds2

About (4R,5S)-4-(3,5-difluorophenyl)-2-(oxan-4-yl)-2,6-diazaspiro[4.6]undecan-7-one

(4R,5S)-4-(3,5-difluorophenyl)-2-(oxan-4-yl)-2,6-diazaspiro[4.6]undecan-7-one (PubChem CID 110131018) has the molecular formula C20H26F2N2O2 and a molecular weight of 364.44 g/mol. Its IUPAC name is (4R,5S)-4-(3,5-difluorophenyl)-2-(oxan-4-yl)-2,6-diazaspiro[4.6]undecan-7-one.

Molecular Properties

Compound Name(4R,5S)-4-(3,5-difluorophenyl)-2-(oxan-4-yl)-2,6-diazaspiro[4.6]undecan-7-one
PubChem CID110131018
Molecular FormulaC20H26F2N2O2
Molecular Weight364.44 g/mol
Exact Mass364.20
IUPAC Name(4R,5S)-4-(3,5-difluorophenyl)-2-(oxan-4-yl)-2,6-diazaspiro[4.6]undecan-7-one
SMILESO=C1CCCC[C@]2(CN(C3CCOCC3)C[C@H]2c2cc(F)cc(F)c2)N1
InChIInChI=1S/C20H26F2N2O2/c21-15-9-14(10-16(22)11-15)18-12-24(17-4-7-26-8-5-17)13-20(18)6-2-1-3-19(25)23-20/h9-11,17-18H,1-8,12-13H2,(H,23,25)/t18-,20+/m0/s1
InChIKeyAKMSOUODKXXSHL-AZUAARDMSA-N
XLogP2.97
TPSA41.57 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500364.44
LogP ≤ 52.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of (4R,5S)-4-(3,5-difluorophenyl)-2-(oxan-4-yl)-2,6-diazaspiro[4.6]undecan-7-one?
The IUPAC name of (4R,5S)-4-(3,5-difluorophenyl)-2-(oxan-4-yl)-2,6-diazaspiro[4.6]undecan-7-one (CID 110131018) is (4R,5S)-4-(3,5-difluorophenyl)-2-(oxan-4-yl)-2,6-diazaspiro[4.6]undecan-7-one.
What is the SMILES notation for (4R,5S)-4-(3,5-difluorophenyl)-2-(oxan-4-yl)-2,6-diazaspiro[4.6]undecan-7-one?
The canonical SMILES for (4R,5S)-4-(3,5-difluorophenyl)-2-(oxan-4-yl)-2,6-diazaspiro[4.6]undecan-7-one is O=C1CCCC[C@]2(CN(C3CCOCC3)C[C@H]2c2cc(F)cc(F)c2)N1.
What is the InChIKey of (4R,5S)-4-(3,5-difluorophenyl)-2-(oxan-4-yl)-2,6-diazaspiro[4.6]undecan-7-one?
The InChIKey is AKMSOUODKXXSHL-AZUAARDMSA-N. The full InChI is InChI=1S/C20H26F2N2O2/c21-15-9-14(10-16(22)11-15)18-12-24(17-4-7-26-8-5-17)13-20(18)6-2-1-3-19(25)23-20/h9-11,17-18H,1-8,12-13H2,(H,23,25)/t18-,20+/m0/s1.
What are the key properties of (4R,5S)-4-(3,5-difluorophenyl)-2-(oxan-4-yl)-2,6-diazaspiro[4.6]undecan-7-one?
(4R,5S)-4-(3,5-difluorophenyl)-2-(oxan-4-yl)-2,6-diazaspiro[4.6]undecan-7-one has a molecular weight of 364.44 g/mol, XLogP of 2.97, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (4R,5S)-4-(3,5-difluorophenyl)-2-(oxan-4-yl)-2,6-diazaspiro[4.6]undecan-7-one is sourced from PubChem (CID 110131018), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).