2-[(4-chlorophenyl)methyl]-3-[1-(2-methoxyethyl)tetrazol-5-yl]-8-oxa-2-azaspiro[4.5]decan-1-one

C19H24ClN5O3 — CID 91908990

IUPAC2-[(4-chlorophenyl)methyl]-3-[1-(2-methoxyethyl)tetrazol-5-yl]-8-oxa-2-azaspiro[4.5]decan-1-one
SMILESCOCCn1nnnc1C1CC2(CCOCC2)C(=O)N1Cc1ccc(Cl)cc1
InChIInChI=1S/C19H24ClN5O3/c1-27-11-8-25-17(21-22-23-25)16-12-19(6-9-28-10-7-19)18(26)24(16)13-14-2-4-15(20)5-3-14/h2-5,16H,6-13H2,1H3
InChIKeyXZIJQSFOYVUBFJ-UHFFFAOYSA-N
MW405.89 g/mol
LogP2.24
Rot. Bonds6

About 2-[(4-chlorophenyl)methyl]-3-[1-(2-methoxyethyl)tetrazol-5-yl]-8-oxa-2-azaspiro[4.5]decan-1-one

2-[(4-chlorophenyl)methyl]-3-[1-(2-methoxyethyl)tetrazol-5-yl]-8-oxa-2-azaspiro[4.5]decan-1-one (PubChem CID 91908990) has the molecular formula C19H24ClN5O3 and a molecular weight of 405.89 g/mol. Its IUPAC name is 2-[(4-chlorophenyl)methyl]-3-[1-(2-methoxyethyl)tetrazol-5-yl]-8-oxa-2-azaspiro[4.5]decan-1-one.

Molecular Properties

Compound Name2-[(4-chlorophenyl)methyl]-3-[1-(2-methoxyethyl)tetrazol-5-yl]-8-oxa-2-azaspiro[4.5]decan-1-one
PubChem CID91908990
Molecular FormulaC19H24ClN5O3
Molecular Weight405.89 g/mol
Exact Mass405.16
IUPAC Name2-[(4-chlorophenyl)methyl]-3-[1-(2-methoxyethyl)tetrazol-5-yl]-8-oxa-2-azaspiro[4.5]decan-1-one
SMILESCOCCn1nnnc1C1CC2(CCOCC2)C(=O)N1Cc1ccc(Cl)cc1
InChIInChI=1S/C19H24ClN5O3/c1-27-11-8-25-17(21-22-23-25)16-12-19(6-9-28-10-7-19)18(26)24(16)13-14-2-4-15(20)5-3-14/h2-5,16H,6-13H2,1H3
InChIKeyXZIJQSFOYVUBFJ-UHFFFAOYSA-N
XLogP2.24
TPSA82.37 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500405.89
LogP ≤ 52.24
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 2-[(4-chlorophenyl)methyl]-3-[1-(2-methoxyethyl)tetrazol-5-yl]-8-oxa-2-azaspiro[4.5]decan-1-one?
The IUPAC name of 2-[(4-chlorophenyl)methyl]-3-[1-(2-methoxyethyl)tetrazol-5-yl]-8-oxa-2-azaspiro[4.5]decan-1-one (CID 91908990) is 2-[(4-chlorophenyl)methyl]-3-[1-(2-methoxyethyl)tetrazol-5-yl]-8-oxa-2-azaspiro[4.5]decan-1-one.
What is the SMILES notation for 2-[(4-chlorophenyl)methyl]-3-[1-(2-methoxyethyl)tetrazol-5-yl]-8-oxa-2-azaspiro[4.5]decan-1-one?
The canonical SMILES for 2-[(4-chlorophenyl)methyl]-3-[1-(2-methoxyethyl)tetrazol-5-yl]-8-oxa-2-azaspiro[4.5]decan-1-one is COCCn1nnnc1C1CC2(CCOCC2)C(=O)N1Cc1ccc(Cl)cc1.
What is the InChIKey of 2-[(4-chlorophenyl)methyl]-3-[1-(2-methoxyethyl)tetrazol-5-yl]-8-oxa-2-azaspiro[4.5]decan-1-one?
The InChIKey is XZIJQSFOYVUBFJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H24ClN5O3/c1-27-11-8-25-17(21-22-23-25)16-12-19(6-9-28-10-7-19)18(26)24(16)13-14-2-4-15(20)5-3-14/h2-5,16H,6-13H2,1H3.
What are the key properties of 2-[(4-chlorophenyl)methyl]-3-[1-(2-methoxyethyl)tetrazol-5-yl]-8-oxa-2-azaspiro[4.5]decan-1-one?
2-[(4-chlorophenyl)methyl]-3-[1-(2-methoxyethyl)tetrazol-5-yl]-8-oxa-2-azaspiro[4.5]decan-1-one has a molecular weight of 405.89 g/mol, XLogP of 2.24, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4-chlorophenyl)methyl]-3-[1-(2-methoxyethyl)tetrazol-5-yl]-8-oxa-2-azaspiro[4.5]decan-1-one is sourced from PubChem (CID 91908990), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).