7-benzyl-3-(1,2,4-triazol-4-yl)-1-oxa-7-azaspiro[4.4]nonane

C16H20N4O — CID 134078908

IUPAC7-benzyl-3-(1,2,4-triazol-4-yl)-1-oxa-7-azaspiro[4.4]nonane
SMILESc1ccc(CN2CCC3(CC(n4cnnc4)CO3)C2)cc1
InChIInChI=1S/C16H20N4O/c1-2-4-14(5-3-1)9-19-7-6-16(11-19)8-15(10-21-16)20-12-17-18-13-20/h1-5,12-13,15H,6-11H2
InChIKeyMKIFSTHIZFSRNM-UHFFFAOYSA-N
MW284.36 g/mol
LogP1.88
Rot. Bonds3

About 7-benzyl-3-(1,2,4-triazol-4-yl)-1-oxa-7-azaspiro[4.4]nonane

7-benzyl-3-(1,2,4-triazol-4-yl)-1-oxa-7-azaspiro[4.4]nonane (PubChem CID 134078908) has the molecular formula C16H20N4O and a molecular weight of 284.36 g/mol. Its IUPAC name is 7-benzyl-3-(1,2,4-triazol-4-yl)-1-oxa-7-azaspiro[4.4]nonane.

Molecular Properties

Compound Name7-benzyl-3-(1,2,4-triazol-4-yl)-1-oxa-7-azaspiro[4.4]nonane
PubChem CID134078908
Molecular FormulaC16H20N4O
Molecular Weight284.36 g/mol
Exact Mass284.16
IUPAC Name7-benzyl-3-(1,2,4-triazol-4-yl)-1-oxa-7-azaspiro[4.4]nonane
SMILESc1ccc(CN2CCC3(CC(n4cnnc4)CO3)C2)cc1
InChIInChI=1S/C16H20N4O/c1-2-4-14(5-3-1)9-19-7-6-16(11-19)8-15(10-21-16)20-12-17-18-13-20/h1-5,12-13,15H,6-11H2
InChIKeyMKIFSTHIZFSRNM-UHFFFAOYSA-N
XLogP1.88
TPSA43.18 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500284.36
LogP ≤ 51.88
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

7-[(4-fluorophenyl)methyl]-3-imidazol-1-yl-1-oxa-7-azaspiro[4.4]nonane
CID 134071124
(3R,5S)-7-benzyl-N-(5-fluoropyrimidin-2-yl)-1-oxa-7-azaspiro[4.4]nonan-3-amine
CID 98778038
(3S)-7-benzyl-1-oxa-7-azaspiro[2.5]octane
CID 92976100
2-benzyl-6-oxa-2-azaspiro[4.5]decane
CID 82390526
(3R,5R)-7-[(1-methylpyrazol-4-yl)methyl]-3-phenyl-1-oxa-7-azaspiro[4.4]nonane
CID 124520492
(3S,5S)-3-imidazol-1-yl-9-(pyridin-2-ylmethyl)-1-oxa-9-azaspiro[4.5]decane
CID 124519946
7-thiophen-2-ylsulfonyl-3-(1,2,4-triazol-4-yl)-1-oxa-7-azaspiro[4.4]nonane
CID 131659830
7-[(4-fluorophenyl)methyl]-N-methyl-N-pyrimidin-2-yl-1-oxa-7-azaspiro[4.4]nonan-3-amine
CID 131646650
7-(pyridin-4-ylmethyl)-3-pyrimidin-2-yloxy-1-oxa-7-azaspiro[4.4]nonane
CID 134076700
(3S,5S)-7-[(1-methylpyrazol-4-yl)methyl]-N-phenyl-1-oxa-7-azaspiro[4.4]nonan-3-amine
CID 124521701
[(5S,9S)-2-benzyl-6-oxa-2-azaspiro[4.5]decan-9-yl] methanesulfonate
CID 95970365
8-benzyl-1-oxa-8-azaspiro[5.5]undecan-4-ol
CID 132941698

Frequently Asked Questions

What is the IUPAC name of 7-benzyl-3-(1,2,4-triazol-4-yl)-1-oxa-7-azaspiro[4.4]nonane?
The IUPAC name of 7-benzyl-3-(1,2,4-triazol-4-yl)-1-oxa-7-azaspiro[4.4]nonane (CID 134078908) is 7-benzyl-3-(1,2,4-triazol-4-yl)-1-oxa-7-azaspiro[4.4]nonane.
What is the SMILES notation for 7-benzyl-3-(1,2,4-triazol-4-yl)-1-oxa-7-azaspiro[4.4]nonane?
The canonical SMILES for 7-benzyl-3-(1,2,4-triazol-4-yl)-1-oxa-7-azaspiro[4.4]nonane is c1ccc(CN2CCC3(CC(n4cnnc4)CO3)C2)cc1.
What is the InChIKey of 7-benzyl-3-(1,2,4-triazol-4-yl)-1-oxa-7-azaspiro[4.4]nonane?
The InChIKey is MKIFSTHIZFSRNM-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H20N4O/c1-2-4-14(5-3-1)9-19-7-6-16(11-19)8-15(10-21-16)20-12-17-18-13-20/h1-5,12-13,15H,6-11H2.
What are the key properties of 7-benzyl-3-(1,2,4-triazol-4-yl)-1-oxa-7-azaspiro[4.4]nonane?
7-benzyl-3-(1,2,4-triazol-4-yl)-1-oxa-7-azaspiro[4.4]nonane has a molecular weight of 284.36 g/mol, XLogP of 1.88, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 7-benzyl-3-(1,2,4-triazol-4-yl)-1-oxa-7-azaspiro[4.4]nonane is sourced from PubChem (CID 134078908), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).