9-[(2,2-difluoro-1,3-benzodioxol-4-yl)methyl]-3-methyl-1-oxa-3,9-diazaspiro[4.6]undecan-2-one

C17H20F2N2O4 — CID 56907824

IUPAC9-[(2,2-difluoro-1,3-benzodioxol-4-yl)methyl]-3-methyl-1-oxa-3,9-diazaspiro[4.6]undecan-2-one
SMILESCN1CC2(CCCN(Cc3cccc4c3OC(F)(F)O4)CC2)OC1=O
InChIInChI=1S/C17H20F2N2O4/c1-20-11-16(25-15(20)22)6-3-8-21(9-7-16)10-12-4-2-5-13-14(12)24-17(18,19)23-13/h2,4-5H,3,6-11H2,1H3
InChIKeyNFAUVFNBRIMVPK-UHFFFAOYSA-N
MW354.35 g/mol
LogP2.81
Rot. Bonds2

About 9-[(2,2-difluoro-1,3-benzodioxol-4-yl)methyl]-3-methyl-1-oxa-3,9-diazaspiro[4.6]undecan-2-one

9-[(2,2-difluoro-1,3-benzodioxol-4-yl)methyl]-3-methyl-1-oxa-3,9-diazaspiro[4.6]undecan-2-one (PubChem CID 56907824) has the molecular formula C17H20F2N2O4 and a molecular weight of 354.35 g/mol. Its IUPAC name is 9-[(2,2-difluoro-1,3-benzodioxol-4-yl)methyl]-3-methyl-1-oxa-3,9-diazaspiro[4.6]undecan-2-one.

Molecular Properties

Compound Name9-[(2,2-difluoro-1,3-benzodioxol-4-yl)methyl]-3-methyl-1-oxa-3,9-diazaspiro[4.6]undecan-2-one
PubChem CID56907824
Molecular FormulaC17H20F2N2O4
Molecular Weight354.35 g/mol
Exact Mass354.14
IUPAC Name9-[(2,2-difluoro-1,3-benzodioxol-4-yl)methyl]-3-methyl-1-oxa-3,9-diazaspiro[4.6]undecan-2-one
SMILESCN1CC2(CCCN(Cc3cccc4c3OC(F)(F)O4)CC2)OC1=O
InChIInChI=1S/C17H20F2N2O4/c1-20-11-16(25-15(20)22)6-3-8-21(9-7-16)10-12-4-2-5-13-14(12)24-17(18,19)23-13/h2,4-5H,3,6-11H2,1H3
InChIKeyNFAUVFNBRIMVPK-UHFFFAOYSA-N
XLogP2.81
TPSA51.24 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.35
LogP ≤ 52.81
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 9-[(2,2-difluoro-1,3-benzodioxol-4-yl)methyl]-3-methyl-1-oxa-3,9-diazaspiro[4.6]undecan-2-one?
The IUPAC name of 9-[(2,2-difluoro-1,3-benzodioxol-4-yl)methyl]-3-methyl-1-oxa-3,9-diazaspiro[4.6]undecan-2-one (CID 56907824) is 9-[(2,2-difluoro-1,3-benzodioxol-4-yl)methyl]-3-methyl-1-oxa-3,9-diazaspiro[4.6]undecan-2-one.
What is the SMILES notation for 9-[(2,2-difluoro-1,3-benzodioxol-4-yl)methyl]-3-methyl-1-oxa-3,9-diazaspiro[4.6]undecan-2-one?
The canonical SMILES for 9-[(2,2-difluoro-1,3-benzodioxol-4-yl)methyl]-3-methyl-1-oxa-3,9-diazaspiro[4.6]undecan-2-one is CN1CC2(CCCN(Cc3cccc4c3OC(F)(F)O4)CC2)OC1=O.
What is the InChIKey of 9-[(2,2-difluoro-1,3-benzodioxol-4-yl)methyl]-3-methyl-1-oxa-3,9-diazaspiro[4.6]undecan-2-one?
The InChIKey is NFAUVFNBRIMVPK-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H20F2N2O4/c1-20-11-16(25-15(20)22)6-3-8-21(9-7-16)10-12-4-2-5-13-14(12)24-17(18,19)23-13/h2,4-5H,3,6-11H2,1H3.
What are the key properties of 9-[(2,2-difluoro-1,3-benzodioxol-4-yl)methyl]-3-methyl-1-oxa-3,9-diazaspiro[4.6]undecan-2-one?
9-[(2,2-difluoro-1,3-benzodioxol-4-yl)methyl]-3-methyl-1-oxa-3,9-diazaspiro[4.6]undecan-2-one has a molecular weight of 354.35 g/mol, XLogP of 2.81, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 9-[(2,2-difluoro-1,3-benzodioxol-4-yl)methyl]-3-methyl-1-oxa-3,9-diazaspiro[4.6]undecan-2-one is sourced from PubChem (CID 56907824), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).