9-(furan-3-ylmethyl)-4-(pyridin-2-ylmethyl)-1-oxa-4,9-diazaspiro[5.5]undecan-3-one;bis(2,2,2-trifluoroacetic acid)

C23H25F6N3O7 — CID 155854041

IUPAC9-(furan-3-ylmethyl)-4-(pyridin-2-ylmethyl)-1-oxa-4,9-diazaspiro[5.5]undecan-3-one;bis(2,2,2-trifluoroacetic acid)
SMILESO=C(O)C(F)(F)F.O=C(O)C(F)(F)F.O=C1COC2(CCN(Cc3ccoc3)CC2)CN1Cc1ccccn1
InChIInChI=1S/C19H23N3O3.2C2HF3O2/c23-18-14-25-19(15-22(18)12-17-3-1-2-7-20-17)5-8-21(9-6-19)11-16-4-10-24-13-16;2*3-2(4,5)1(6)7/h1-4,7,10,13H,5-6,8-9,11-12,14-15H2;2*(H,6,7)
InChIKeyKPKJZTCROUFVOA-UHFFFAOYSA-N
MW569.46 g/mol
LogP3.33
Rot. Bonds4

About 9-(furan-3-ylmethyl)-4-(pyridin-2-ylmethyl)-1-oxa-4,9-diazaspiro[5.5]undecan-3-one;bis(2,2,2-trifluoroacetic acid)

9-(furan-3-ylmethyl)-4-(pyridin-2-ylmethyl)-1-oxa-4,9-diazaspiro[5.5]undecan-3-one;bis(2,2,2-trifluoroacetic acid) (PubChem CID 155854041) has the molecular formula C23H25F6N3O7 and a molecular weight of 569.46 g/mol. Its IUPAC name is 9-(furan-3-ylmethyl)-4-(pyridin-2-ylmethyl)-1-oxa-4,9-diazaspiro[5.5]undecan-3-one;bis(2,2,2-trifluoroacetic acid).

Molecular Properties

Compound Name9-(furan-3-ylmethyl)-4-(pyridin-2-ylmethyl)-1-oxa-4,9-diazaspiro[5.5]undecan-3-one;bis(2,2,2-trifluoroacetic acid)
PubChem CID155854041
Molecular FormulaC23H25F6N3O7
Molecular Weight569.46 g/mol
Exact Mass569.16
IUPAC Name9-(furan-3-ylmethyl)-4-(pyridin-2-ylmethyl)-1-oxa-4,9-diazaspiro[5.5]undecan-3-one;bis(2,2,2-trifluoroacetic acid)
SMILESO=C(O)C(F)(F)F.O=C(O)C(F)(F)F.O=C1COC2(CCN(Cc3ccoc3)CC2)CN1Cc1ccccn1
InChIInChI=1S/C19H23N3O3.2C2HF3O2/c23-18-14-25-19(15-22(18)12-17-3-1-2-7-20-17)5-8-21(9-6-19)11-16-4-10-24-13-16;2*3-2(4,5)1(6)7/h1-4,7,10,13H,5-6,8-9,11-12,14-15H2;2*(H,6,7)
InChIKeyKPKJZTCROUFVOA-UHFFFAOYSA-N
XLogP3.33
TPSA133.41 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500569.46
LogP ≤ 53.33
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Related Compounds

[(3S)-3-[4-(aminomethyl)-6-(trifluoromethyl)pyridin-2-yl]oxypiperidin-1-yl]-pyridin-3-ylmethanone;2,2,2-trifluoroacetic acid
CID 132253149
1-(2-Methyl-3-furoyl)-4-[(6-methylpyridin-3-yl)oxy]piperidine-4-carboxylic acid
CID 56891812
1-[(2E)-3-(2-furyl)prop-2-en-1-yl]-4-[(6-methylpyridin-3-yl)oxy]piperidine-4-carboxylic acid
CID 56903220
9-(Furan-3-ylmethyl)-4-[(6-methyl-2-pyridinyl)methyl]-1-oxa-4,9-diazaspiro[5.5]undecan-3-one
CID 97384707
9-(Furan-3-carbonyl)-4-(pyridin-3-ylmethyl)-1-oxa-4,9-diazaspiro[5.5]undecan-3-one
CID 97451035
9-(Furan-2-carbonyl)-4-(pyridin-2-ylmethyl)-1-oxa-4,9-diazaspiro[5.5]undecan-3-one
CID 97451052
9-(Furan-3-carbonyl)-4-(pyridin-2-ylmethyl)-1-oxa-4,9-diazaspiro[5.5]undecan-3-one
CID 97451053
(4-Methoxy-2-pyridinyl)-(4-pyridin-3-yloxypiperidin-1-yl)methanone;2,2,2-trifluoroacetic acid
CID 60157900
9-(Furan-2-carbonyl)-4-(pyridin-3-ylmethyl)-1-oxa-4,9-diazaspiro[5.5]undecan-3-one;2,2,2-trifluoroacetic acid
CID 118744019
9-(Furan-2-carbonyl)-4-(pyridin-2-ylmethyl)-1-oxa-4,9-diazaspiro[5.5]undecan-3-one;2,2,2-trifluoroacetic acid
CID 118744033
(2-Methylfuran-3-yl)-[3-(pyridin-2-ylmethoxy)-1-oxa-8-azaspiro[4.5]decan-8-yl]methanone;2,2,2-trifluoroacetic acid
CID 118744877
9-(Furan-3-carbonyl)-4-(pyridin-2-ylmethyl)-1-oxa-4,9-diazaspiro[5.5]undecan-3-one;2,2,2-trifluoroacetic acid
CID 118745271

Frequently Asked Questions

What is the IUPAC name of 9-(furan-3-ylmethyl)-4-(pyridin-2-ylmethyl)-1-oxa-4,9-diazaspiro[5.5]undecan-3-one;bis(2,2,2-trifluoroacetic acid)?
The IUPAC name of 9-(furan-3-ylmethyl)-4-(pyridin-2-ylmethyl)-1-oxa-4,9-diazaspiro[5.5]undecan-3-one;bis(2,2,2-trifluoroacetic acid) (CID 155854041) is 9-(furan-3-ylmethyl)-4-(pyridin-2-ylmethyl)-1-oxa-4,9-diazaspiro[5.5]undecan-3-one;bis(2,2,2-trifluoroacetic acid).
What is the SMILES notation for 9-(furan-3-ylmethyl)-4-(pyridin-2-ylmethyl)-1-oxa-4,9-diazaspiro[5.5]undecan-3-one;bis(2,2,2-trifluoroacetic acid)?
The canonical SMILES for 9-(furan-3-ylmethyl)-4-(pyridin-2-ylmethyl)-1-oxa-4,9-diazaspiro[5.5]undecan-3-one;bis(2,2,2-trifluoroacetic acid) is O=C(O)C(F)(F)F.O=C(O)C(F)(F)F.O=C1COC2(CCN(Cc3ccoc3)CC2)CN1Cc1ccccn1.
What is the InChIKey of 9-(furan-3-ylmethyl)-4-(pyridin-2-ylmethyl)-1-oxa-4,9-diazaspiro[5.5]undecan-3-one;bis(2,2,2-trifluoroacetic acid)?
The InChIKey is KPKJZTCROUFVOA-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H23N3O3.2C2HF3O2/c23-18-14-25-19(15-22(18)12-17-3-1-2-7-20-17)5-8-21(9-6-19)11-16-4-10-24-13-16;2*3-2(4,5)1(6)7/h1-4,7,10,13H,5-6,8-9,11-12,14-15H2;2*(H,6,7).
What are the key properties of 9-(furan-3-ylmethyl)-4-(pyridin-2-ylmethyl)-1-oxa-4,9-diazaspiro[5.5]undecan-3-one;bis(2,2,2-trifluoroacetic acid)?
9-(furan-3-ylmethyl)-4-(pyridin-2-ylmethyl)-1-oxa-4,9-diazaspiro[5.5]undecan-3-one;bis(2,2,2-trifluoroacetic acid) has a molecular weight of 569.46 g/mol, XLogP of 3.33, 4 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 9-(furan-3-ylmethyl)-4-(pyridin-2-ylmethyl)-1-oxa-4,9-diazaspiro[5.5]undecan-3-one;bis(2,2,2-trifluoroacetic acid) is sourced from PubChem (CID 155854041), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).