3-[2,2-difluoro-9-[2-[6-(tetrazol-1-yl)-3-pyridinyl]ethyl]-1-oxa-4,9-diazaspiro[5.5]undecan-4-yl]-4-methyl-2H-furan-5-one

C21H25F2N7O3 — CID 139303647

IUPAC3-[2,2-difluoro-9-[2-[6-(tetrazol-1-yl)-3-pyridinyl]ethyl]-1-oxa-4,9-diazaspiro[5.5]undecan-4-yl]-4-methyl-2H-furan-5-one
SMILESCC1=C(N2CC(F)(F)OC3(CCN(CCc4ccc(-n5cnnn5)nc4)CC3)C2)COC1=O
InChIInChI=1S/C21H25F2N7O3/c1-15-17(11-32-19(15)31)29-12-20(33-21(22,23)13-29)5-8-28(9-6-20)7-4-16-2-3-18(24-10-16)30-14-25-26-27-30/h2-3,10,14H,4-9,11-13H2,1H3
InChIKeyVFRZXQAXDZDDQW-UHFFFAOYSA-N
MW461.47 g/mol
LogP1.19
Rot. Bonds5

About 3-[2,2-difluoro-9-[2-[6-(tetrazol-1-yl)-3-pyridinyl]ethyl]-1-oxa-4,9-diazaspiro[5.5]undecan-4-yl]-4-methyl-2H-furan-5-one

3-[2,2-difluoro-9-[2-[6-(tetrazol-1-yl)-3-pyridinyl]ethyl]-1-oxa-4,9-diazaspiro[5.5]undecan-4-yl]-4-methyl-2H-furan-5-one (PubChem CID 139303647) has the molecular formula C21H25F2N7O3 and a molecular weight of 461.47 g/mol. Its IUPAC name is 3-[2,2-difluoro-9-[2-[6-(tetrazol-1-yl)-3-pyridinyl]ethyl]-1-oxa-4,9-diazaspiro[5.5]undecan-4-yl]-4-methyl-2H-furan-5-one.

Molecular Properties

Compound Name3-[2,2-difluoro-9-[2-[6-(tetrazol-1-yl)-3-pyridinyl]ethyl]-1-oxa-4,9-diazaspiro[5.5]undecan-4-yl]-4-methyl-2H-furan-5-one
PubChem CID139303647
Molecular FormulaC21H25F2N7O3
Molecular Weight461.47 g/mol
Exact Mass461.20
IUPAC Name3-[2,2-difluoro-9-[2-[6-(tetrazol-1-yl)-3-pyridinyl]ethyl]-1-oxa-4,9-diazaspiro[5.5]undecan-4-yl]-4-methyl-2H-furan-5-one
SMILESCC1=C(N2CC(F)(F)OC3(CCN(CCc4ccc(-n5cnnn5)nc4)CC3)C2)COC1=O
InChIInChI=1S/C21H25F2N7O3/c1-15-17(11-32-19(15)31)29-12-20(33-21(22,23)13-29)5-8-28(9-6-20)7-4-16-2-3-18(24-10-16)30-14-25-26-27-30/h2-3,10,14H,4-9,11-13H2,1H3
InChIKeyVFRZXQAXDZDDQW-UHFFFAOYSA-N
XLogP1.19
TPSA98.50 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500461.47
LogP ≤ 51.19
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1010

Analyze 3-[2,2-difluoro-9-[2-[6-(tetrazol-1-yl)-3-pyridinyl]ethyl]-1-oxa-4,9-diazaspiro[5.5]undecan-4-yl]-4-methyl-2H-furan-5-one with MolForge

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Related Compounds

4-methyl-3-[9-[2-[6-(tetrazol-1-yl)-3-pyridinyl]ethyl]-3,9-diazaspiro[5.5]undecan-3-yl]-2H-furan-5-one
CID 144877180
3-(4-methyl-5-oxo-2H-furan-3-yl)-8-[2-[6-(tetrazol-1-yl)-3-pyridinyl]ethyl]-2,3,8-triazaspiro[4.5]dec-1-en-4-one
CID 145069969
1-(4-methyl-5-oxo-2H-furan-3-yl)-3-[3-[2-[6-(tetrazol-1-yl)-3-pyridinyl]ethyl]-3-azabicyclo[3.1.0]hexan-6-yl]imidazolidin-2-one
CID 134181444
3-[3-[2-hydroxy-2-[3-methyl-5-(tetrazol-1-yl)pyrazin-2-yl]ethyl]-7-oxa-3,10-diazaspiro[5.6]dodecan-10-yl]-4-methyl-2H-furan-5-one
CID 130466458
(3R)-3-methyl-6-[2-[4-[2-[6-(tetrazol-1-yl)-3-pyridinyl]ethyl]piperazin-1-yl]ethyl]-3,4-dihydroisochromen-1-one;(3S)-3-methyl-6-[2-[4-[2-[6-(tetrazol-1-yl)-3-pyridinyl]ethyl]piperazin-1-yl]ethyl]-3,4-dihydroisochromen-1-one
CID 159917360
3-[9-[(2R)-2-hydroxy-2-[5-(tetrazol-1-yl)-2-pyridinyl]ethyl]-3,9-diazaspiro[5.5]undecan-3-yl]-4-methyl-2H-furan-5-one
CID 118197048
4-methyl-3-(5-oxo-2H-furan-3-yl)-1-[1-[2-[6-(tetrazol-1-yl)-3-pyridinyl]ethyl]piperidin-4-yl]imidazolidin-2-one
CID 134181479
3-methyl-2-(4-methyl-5-oxo-2H-furan-3-yl)-8-[2-[2-methyl-4-(tetrazol-1-yl)phenyl]ethyl]-2,8-diazaspiro[4.5]decan-1-one
CID 123329735
3-[9-[2-hydroxy-2-[5-(tetrazol-1-yl)-3-pyridinyl]ethyl]-3,9-diazaspiro[5.5]undecan-3-yl]-4-methyl-2H-furan-5-one
CID 122668709
8-[1-hydroxy-2-methyl-1-[6-(tetrazol-1-yl)-3-pyridinyl]propan-2-yl]-2-(4-methyl-5-oxo-2H-furan-3-yl)-2,8-diazaspiro[4.5]decan-1-one
CID 90461764
7-[2-hydroxy-2-[2-methyl-6-(tetrazol-1-yl)-3-pyridinyl]ethyl]-2-(4-methyl-5-oxo-2H-furan-3-yl)-2,7-diazaspiro[3.5]nonan-3-one
CID 121345140
2-(4-methyl-5-oxo-2H-furan-3-yl)-8-[[(1S)-1-[6-(tetrazol-1-yl)-3-pyridinyl]ethyl]amino]-2-azaspiro[4.5]decan-1-one
CID 118233011

Frequently Asked Questions

What is the IUPAC name of 3-[2,2-difluoro-9-[2-[6-(tetrazol-1-yl)-3-pyridinyl]ethyl]-1-oxa-4,9-diazaspiro[5.5]undecan-4-yl]-4-methyl-2H-furan-5-one?
The IUPAC name of 3-[2,2-difluoro-9-[2-[6-(tetrazol-1-yl)-3-pyridinyl]ethyl]-1-oxa-4,9-diazaspiro[5.5]undecan-4-yl]-4-methyl-2H-furan-5-one (CID 139303647) is 3-[2,2-difluoro-9-[2-[6-(tetrazol-1-yl)-3-pyridinyl]ethyl]-1-oxa-4,9-diazaspiro[5.5]undecan-4-yl]-4-methyl-2H-furan-5-one.
What is the SMILES notation for 3-[2,2-difluoro-9-[2-[6-(tetrazol-1-yl)-3-pyridinyl]ethyl]-1-oxa-4,9-diazaspiro[5.5]undecan-4-yl]-4-methyl-2H-furan-5-one?
The canonical SMILES for 3-[2,2-difluoro-9-[2-[6-(tetrazol-1-yl)-3-pyridinyl]ethyl]-1-oxa-4,9-diazaspiro[5.5]undecan-4-yl]-4-methyl-2H-furan-5-one is CC1=C(N2CC(F)(F)OC3(CCN(CCc4ccc(-n5cnnn5)nc4)CC3)C2)COC1=O.
What is the InChIKey of 3-[2,2-difluoro-9-[2-[6-(tetrazol-1-yl)-3-pyridinyl]ethyl]-1-oxa-4,9-diazaspiro[5.5]undecan-4-yl]-4-methyl-2H-furan-5-one?
The InChIKey is VFRZXQAXDZDDQW-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H25F2N7O3/c1-15-17(11-32-19(15)31)29-12-20(33-21(22,23)13-29)5-8-28(9-6-20)7-4-16-2-3-18(24-10-16)30-14-25-26-27-30/h2-3,10,14H,4-9,11-13H2,1H3.
What are the key properties of 3-[2,2-difluoro-9-[2-[6-(tetrazol-1-yl)-3-pyridinyl]ethyl]-1-oxa-4,9-diazaspiro[5.5]undecan-4-yl]-4-methyl-2H-furan-5-one?
3-[2,2-difluoro-9-[2-[6-(tetrazol-1-yl)-3-pyridinyl]ethyl]-1-oxa-4,9-diazaspiro[5.5]undecan-4-yl]-4-methyl-2H-furan-5-one has a molecular weight of 461.47 g/mol, XLogP of 1.19, 5 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2,2-difluoro-9-[2-[6-(tetrazol-1-yl)-3-pyridinyl]ethyl]-1-oxa-4,9-diazaspiro[5.5]undecan-4-yl]-4-methyl-2H-furan-5-one is sourced from PubChem (CID 139303647), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).