3-(1-tert-butyltetrazol-5-yl)-2-[(2,5-difluorophenyl)methyl]-8-oxa-2-azaspiro[4.5]decan-1-one

C20H25F2N5O2 — CID 91909028

IUPAC3-(1-tert-butyltetrazol-5-yl)-2-[(2,5-difluorophenyl)methyl]-8-oxa-2-azaspiro[4.5]decan-1-one
SMILESCC(C)(C)n1nnnc1C1CC2(CCOCC2)C(=O)N1Cc1cc(F)ccc1F
InChIInChI=1S/C20H25F2N5O2/c1-19(2,3)27-17(23-24-25-27)16-11-20(6-8-29-9-7-20)18(28)26(16)12-13-10-14(21)4-5-15(13)22/h4-5,10,16H,6-9,11-12H2,1-3H3
InChIKeyHZDSSVBOEOXNCD-UHFFFAOYSA-N
MW405.45 g/mol
LogP2.98
Rot. Bonds3

About 3-(1-tert-butyltetrazol-5-yl)-2-[(2,5-difluorophenyl)methyl]-8-oxa-2-azaspiro[4.5]decan-1-one

3-(1-tert-butyltetrazol-5-yl)-2-[(2,5-difluorophenyl)methyl]-8-oxa-2-azaspiro[4.5]decan-1-one (PubChem CID 91909028) has the molecular formula C20H25F2N5O2 and a molecular weight of 405.45 g/mol. Its IUPAC name is 3-(1-tert-butyltetrazol-5-yl)-2-[(2,5-difluorophenyl)methyl]-8-oxa-2-azaspiro[4.5]decan-1-one.

Molecular Properties

Compound Name3-(1-tert-butyltetrazol-5-yl)-2-[(2,5-difluorophenyl)methyl]-8-oxa-2-azaspiro[4.5]decan-1-one
PubChem CID91909028
Molecular FormulaC20H25F2N5O2
Molecular Weight405.45 g/mol
Exact Mass405.20
IUPAC Name3-(1-tert-butyltetrazol-5-yl)-2-[(2,5-difluorophenyl)methyl]-8-oxa-2-azaspiro[4.5]decan-1-one
SMILESCC(C)(C)n1nnnc1C1CC2(CCOCC2)C(=O)N1Cc1cc(F)ccc1F
InChIInChI=1S/C20H25F2N5O2/c1-19(2,3)27-17(23-24-25-27)16-11-20(6-8-29-9-7-20)18(28)26(16)12-13-10-14(21)4-5-15(13)22/h4-5,10,16H,6-9,11-12H2,1-3H3
InChIKeyHZDSSVBOEOXNCD-UHFFFAOYSA-N
XLogP2.98
TPSA73.14 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500405.45
LogP ≤ 52.98
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

3-(1-Tert-butyl-1H-1,2,3,4-tetrazol-5-YL)-2-[(2-fluorophenyl)methyl]-8-oxa-2-azaspiro[4.5]decan-1-one
CID 91909014
5-(1-Butyltetrazol-5-yl)-1-[(3-fluorophenyl)methyl]-5-methylpyrrolidin-2-one
CID 53300764
5-(1-Butyltetrazol-5-yl)-1-[(4-fluorophenyl)methyl]-5-methylpyrrolidin-2-one
CID 53300766
2-[(4-Fluorophenyl)methyl]-3-[1-(2-methoxyethyl)-1H-1,2,3,4-tetrazol-5-YL]-8-oxa-2-azaspiro[4.5]decan-1-one
CID 91908993
2-[(3-Fluorophenyl)methyl]-3-[1-(2-methoxyethyl)-1H-1,2,3,4-tetrazol-5-YL]-8-oxa-2-azaspiro[4.5]decan-1-one
CID 91908998
2-[(3,5-Difluorophenyl)methyl]-3-[1-(2-methoxyethyl)-1H-1,2,3,4-tetrazol-5-YL]-8-oxa-2-azaspiro[4.5]decan-1-one
CID 91909003
3-(1-Tert-butyl-1H-1,2,3,4-tetrazol-5-YL)-2-[(4-fluorophenyl)methyl]-8-oxa-2-azaspiro[4.5]decan-1-one
CID 91909011
3-(1-Tert-butyl-1H-1,2,3,4-tetrazol-5-YL)-2-[(2-chloro-4-fluorophenyl)methyl]-8-oxa-2-azaspiro[4.5]decan-1-one
CID 91909016
3-(1-Tert-butyl-1H-1,2,3,4-tetrazol-5-YL)-2-[(3-fluorophenyl)methyl]-8-oxa-2-azaspiro[4.5]decan-1-one
CID 91909022
3-(1-Tert-butyl-1H-1,2,3,4-tetrazol-5-YL)-2-[(2,4-difluorophenyl)methyl]-8-oxa-2-azaspiro[4.5]decan-1-one
CID 91909029
3-(1-Tert-butyl-1H-1,2,3,4-tetrazol-5-YL)-2-{[3-(trifluoromethyl)phenyl]methyl}-8-oxa-2-azaspiro[4.5]decan-1-one
CID 91909030
3-(1-Tert-butyl-1H-1,2,3,4-tetrazol-5-YL)-2-{[4-(trifluoromethyl)phenyl]methyl}-8-oxa-2-azaspiro[4.5]decan-1-one
CID 91909031

Frequently Asked Questions

What is the IUPAC name of 3-(1-tert-butyltetrazol-5-yl)-2-[(2,5-difluorophenyl)methyl]-8-oxa-2-azaspiro[4.5]decan-1-one?
The IUPAC name of 3-(1-tert-butyltetrazol-5-yl)-2-[(2,5-difluorophenyl)methyl]-8-oxa-2-azaspiro[4.5]decan-1-one (CID 91909028) is 3-(1-tert-butyltetrazol-5-yl)-2-[(2,5-difluorophenyl)methyl]-8-oxa-2-azaspiro[4.5]decan-1-one.
What is the SMILES notation for 3-(1-tert-butyltetrazol-5-yl)-2-[(2,5-difluorophenyl)methyl]-8-oxa-2-azaspiro[4.5]decan-1-one?
The canonical SMILES for 3-(1-tert-butyltetrazol-5-yl)-2-[(2,5-difluorophenyl)methyl]-8-oxa-2-azaspiro[4.5]decan-1-one is CC(C)(C)n1nnnc1C1CC2(CCOCC2)C(=O)N1Cc1cc(F)ccc1F.
What is the InChIKey of 3-(1-tert-butyltetrazol-5-yl)-2-[(2,5-difluorophenyl)methyl]-8-oxa-2-azaspiro[4.5]decan-1-one?
The InChIKey is HZDSSVBOEOXNCD-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H25F2N5O2/c1-19(2,3)27-17(23-24-25-27)16-11-20(6-8-29-9-7-20)18(28)26(16)12-13-10-14(21)4-5-15(13)22/h4-5,10,16H,6-9,11-12H2,1-3H3.
What are the key properties of 3-(1-tert-butyltetrazol-5-yl)-2-[(2,5-difluorophenyl)methyl]-8-oxa-2-azaspiro[4.5]decan-1-one?
3-(1-tert-butyltetrazol-5-yl)-2-[(2,5-difluorophenyl)methyl]-8-oxa-2-azaspiro[4.5]decan-1-one has a molecular weight of 405.45 g/mol, XLogP of 2.98, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(1-tert-butyltetrazol-5-yl)-2-[(2,5-difluorophenyl)methyl]-8-oxa-2-azaspiro[4.5]decan-1-one is sourced from PubChem (CID 91909028), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).