(2R)-2-methyl-4-(1,1,2,2,2-pentadeuterioethyl)-9-[1,1,2,2-tetradeuterio-2-(2,5-difluorophenyl)ethyl]-1-oxa-4,9-diazaspiro[5.5]undecan-3-one

C19H26F2N2O2 — CID 171342358

IUPAC(2R)-2-methyl-4-(1,1,2,2,2-pentadeuterioethyl)-9-[1,1,2,2-tetradeuterio-2-(2,5-difluorophenyl)ethyl]-1-oxa-4,9-diazaspiro[5.5]undecan-3-one
SMILES[2H]C([2H])([2H])C([2H])([2H])N1CC2(CCN(C([2H])([2H])C([2H])([2H])c3cc(F)ccc3F)CC2)O[C@H](C)C1=O
InChIInChI=1S/C19H26F2N2O2/c1-3-23-13-19(25-14(2)18(23)24)7-10-22(11-8-19)9-6-15-12-16(20)4-5-17(15)21/h4-5,12,14H,3,6-11,13H2,1-2H3/t14-/m1/s1/i1D3,3D2,6D2,9D2
InChIKeyKALIKXMQWFLZKB-GOGXWWCVSA-N
MW361.48 g/mol
LogP2.61
Rot. Bonds5

About (2R)-2-methyl-4-(1,1,2,2,2-pentadeuterioethyl)-9-[1,1,2,2-tetradeuterio-2-(2,5-difluorophenyl)ethyl]-1-oxa-4,9-diazaspiro[5.5]undecan-3-one

(2R)-2-methyl-4-(1,1,2,2,2-pentadeuterioethyl)-9-[1,1,2,2-tetradeuterio-2-(2,5-difluorophenyl)ethyl]-1-oxa-4,9-diazaspiro[5.5]undecan-3-one (PubChem CID 171342358) has the molecular formula C19H26F2N2O2 and a molecular weight of 361.48 g/mol. Its IUPAC name is (2R)-2-methyl-4-(1,1,2,2,2-pentadeuterioethyl)-9-[1,1,2,2-tetradeuterio-2-(2,5-difluorophenyl)ethyl]-1-oxa-4,9-diazaspiro[5.5]undecan-3-one.

Molecular Properties

Compound Name(2R)-2-methyl-4-(1,1,2,2,2-pentadeuterioethyl)-9-[1,1,2,2-tetradeuterio-2-(2,5-difluorophenyl)ethyl]-1-oxa-4,9-diazaspiro[5.5]undecan-3-one
PubChem CID171342358
Molecular FormulaC19H26F2N2O2
Molecular Weight361.48 g/mol
Exact Mass361.25
IUPAC Name(2R)-2-methyl-4-(1,1,2,2,2-pentadeuterioethyl)-9-[1,1,2,2-tetradeuterio-2-(2,5-difluorophenyl)ethyl]-1-oxa-4,9-diazaspiro[5.5]undecan-3-one
SMILES[2H]C([2H])([2H])C([2H])([2H])N1CC2(CCN(C([2H])([2H])C([2H])([2H])c3cc(F)ccc3F)CC2)O[C@H](C)C1=O
InChIInChI=1S/C19H26F2N2O2/c1-3-23-13-19(25-14(2)18(23)24)7-10-22(11-8-19)9-6-15-12-16(20)4-5-17(15)21/h4-5,12,14H,3,6-11,13H2,1-2H3/t14-/m1/s1/i1D3,3D2,6D2,9D2
InChIKeyKALIKXMQWFLZKB-GOGXWWCVSA-N
XLogP2.61
TPSA32.78 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500361.48
LogP ≤ 52.61
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze (2R)-2-methyl-4-(1,1,2,2,2-pentadeuterioethyl)-9-[1,1,2,2-tetradeuterio-2-(2,5-difluorophenyl)ethyl]-1-oxa-4,9-diazaspiro[5.5]undecan-3-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of (2R)-2-methyl-4-(1,1,2,2,2-pentadeuterioethyl)-9-[1,1,2,2-tetradeuterio-2-(2,5-difluorophenyl)ethyl]-1-oxa-4,9-diazaspiro[5.5]undecan-3-one?
The IUPAC name of (2R)-2-methyl-4-(1,1,2,2,2-pentadeuterioethyl)-9-[1,1,2,2-tetradeuterio-2-(2,5-difluorophenyl)ethyl]-1-oxa-4,9-diazaspiro[5.5]undecan-3-one (CID 171342358) is (2R)-2-methyl-4-(1,1,2,2,2-pentadeuterioethyl)-9-[1,1,2,2-tetradeuterio-2-(2,5-difluorophenyl)ethyl]-1-oxa-4,9-diazaspiro[5.5]undecan-3-one.
What is the SMILES notation for (2R)-2-methyl-4-(1,1,2,2,2-pentadeuterioethyl)-9-[1,1,2,2-tetradeuterio-2-(2,5-difluorophenyl)ethyl]-1-oxa-4,9-diazaspiro[5.5]undecan-3-one?
The canonical SMILES for (2R)-2-methyl-4-(1,1,2,2,2-pentadeuterioethyl)-9-[1,1,2,2-tetradeuterio-2-(2,5-difluorophenyl)ethyl]-1-oxa-4,9-diazaspiro[5.5]undecan-3-one is [2H]C([2H])([2H])C([2H])([2H])N1CC2(CCN(C([2H])([2H])C([2H])([2H])c3cc(F)ccc3F)CC2)O[C@H](C)C1=O.
What is the InChIKey of (2R)-2-methyl-4-(1,1,2,2,2-pentadeuterioethyl)-9-[1,1,2,2-tetradeuterio-2-(2,5-difluorophenyl)ethyl]-1-oxa-4,9-diazaspiro[5.5]undecan-3-one?
The InChIKey is KALIKXMQWFLZKB-GOGXWWCVSA-N. The full InChI is InChI=1S/C19H26F2N2O2/c1-3-23-13-19(25-14(2)18(23)24)7-10-22(11-8-19)9-6-15-12-16(20)4-5-17(15)21/h4-5,12,14H,3,6-11,13H2,1-2H3/t14-/m1/s1/i1D3,3D2,6D2,9D2.
What are the key properties of (2R)-2-methyl-4-(1,1,2,2,2-pentadeuterioethyl)-9-[1,1,2,2-tetradeuterio-2-(2,5-difluorophenyl)ethyl]-1-oxa-4,9-diazaspiro[5.5]undecan-3-one?
(2R)-2-methyl-4-(1,1,2,2,2-pentadeuterioethyl)-9-[1,1,2,2-tetradeuterio-2-(2,5-difluorophenyl)ethyl]-1-oxa-4,9-diazaspiro[5.5]undecan-3-one has a molecular weight of 361.48 g/mol, XLogP of 2.61, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-methyl-4-(1,1,2,2,2-pentadeuterioethyl)-9-[1,1,2,2-tetradeuterio-2-(2,5-difluorophenyl)ethyl]-1-oxa-4,9-diazaspiro[5.5]undecan-3-one is sourced from PubChem (CID 171342358), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).