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

C19H23F2N5O3 — CID 91909003

IUPAC2-[(3,5-difluorophenyl)methyl]-3-[1-(2-methoxyethyl)tetrazol-5-yl]-8-oxa-2-azaspiro[4.5]decan-1-one
SMILESCOCCn1nnnc1C1CC2(CCOCC2)C(=O)N1Cc1cc(F)cc(F)c1
InChIInChI=1S/C19H23F2N5O3/c1-28-7-4-26-17(22-23-24-26)16-11-19(2-5-29-6-3-19)18(27)25(16)12-13-8-14(20)10-15(21)9-13/h8-10,16H,2-7,11-12H2,1H3
InChIKeyOSZWXHXJLFYWNP-UHFFFAOYSA-N
MW407.42 g/mol
LogP1.87
Rot. Bonds6

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

2-[(3,5-difluorophenyl)methyl]-3-[1-(2-methoxyethyl)tetrazol-5-yl]-8-oxa-2-azaspiro[4.5]decan-1-one (PubChem CID 91909003) has the molecular formula C19H23F2N5O3 and a molecular weight of 407.42 g/mol. Its IUPAC name is 2-[(3,5-difluorophenyl)methyl]-3-[1-(2-methoxyethyl)tetrazol-5-yl]-8-oxa-2-azaspiro[4.5]decan-1-one.

Molecular Properties

Compound Name2-[(3,5-difluorophenyl)methyl]-3-[1-(2-methoxyethyl)tetrazol-5-yl]-8-oxa-2-azaspiro[4.5]decan-1-one
PubChem CID91909003
Molecular FormulaC19H23F2N5O3
Molecular Weight407.42 g/mol
Exact Mass407.18
IUPAC Name2-[(3,5-difluorophenyl)methyl]-3-[1-(2-methoxyethyl)tetrazol-5-yl]-8-oxa-2-azaspiro[4.5]decan-1-one
SMILESCOCCn1nnnc1C1CC2(CCOCC2)C(=O)N1Cc1cc(F)cc(F)c1
InChIInChI=1S/C19H23F2N5O3/c1-28-7-4-26-17(22-23-24-26)16-11-19(2-5-29-6-3-19)18(27)25(16)12-13-8-14(20)10-15(21)9-13/h8-10,16H,2-7,11-12H2,1H3
InChIKeyOSZWXHXJLFYWNP-UHFFFAOYSA-N
XLogP1.87
TPSA82.37 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500407.42
LogP ≤ 51.87
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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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
4-[(1-{2-[2-(4-fluorophenyl)-1-pyrrolidinyl]-2-oxoethyl}-1H-tetrazol-5-yl)methyl]morpholine
CID 45198900
5-(1-Benzyltetrazol-5-yl)-5-methyl-1-(3-morpholin-4-ylpropyl)pyrrolidin-2-one
CID 53300800
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
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-[(2,5-difluorophenyl)methyl]-8-oxa-2-azaspiro[4.5]decan-1-one
CID 91909028
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 2-[(3,5-difluorophenyl)methyl]-3-[1-(2-methoxyethyl)tetrazol-5-yl]-8-oxa-2-azaspiro[4.5]decan-1-one?
The IUPAC name of 2-[(3,5-difluorophenyl)methyl]-3-[1-(2-methoxyethyl)tetrazol-5-yl]-8-oxa-2-azaspiro[4.5]decan-1-one (CID 91909003) is 2-[(3,5-difluorophenyl)methyl]-3-[1-(2-methoxyethyl)tetrazol-5-yl]-8-oxa-2-azaspiro[4.5]decan-1-one.
What is the SMILES notation for 2-[(3,5-difluorophenyl)methyl]-3-[1-(2-methoxyethyl)tetrazol-5-yl]-8-oxa-2-azaspiro[4.5]decan-1-one?
The canonical SMILES for 2-[(3,5-difluorophenyl)methyl]-3-[1-(2-methoxyethyl)tetrazol-5-yl]-8-oxa-2-azaspiro[4.5]decan-1-one is COCCn1nnnc1C1CC2(CCOCC2)C(=O)N1Cc1cc(F)cc(F)c1.
What is the InChIKey of 2-[(3,5-difluorophenyl)methyl]-3-[1-(2-methoxyethyl)tetrazol-5-yl]-8-oxa-2-azaspiro[4.5]decan-1-one?
The InChIKey is OSZWXHXJLFYWNP-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H23F2N5O3/c1-28-7-4-26-17(22-23-24-26)16-11-19(2-5-29-6-3-19)18(27)25(16)12-13-8-14(20)10-15(21)9-13/h8-10,16H,2-7,11-12H2,1H3.
What are the key properties of 2-[(3,5-difluorophenyl)methyl]-3-[1-(2-methoxyethyl)tetrazol-5-yl]-8-oxa-2-azaspiro[4.5]decan-1-one?
2-[(3,5-difluorophenyl)methyl]-3-[1-(2-methoxyethyl)tetrazol-5-yl]-8-oxa-2-azaspiro[4.5]decan-1-one has a molecular weight of 407.42 g/mol, XLogP of 1.87, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3,5-difluorophenyl)methyl]-3-[1-(2-methoxyethyl)tetrazol-5-yl]-8-oxa-2-azaspiro[4.5]decan-1-one is sourced from PubChem (CID 91909003), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).