7-[(4-fluorophenyl)methyl]-3-(1,2,4-triazol-4-ylmethyl)-1,10-dioxa-7-azaspiro[4.6]undecane

C18H23FN4O2 — CID 131645137

IUPAC7-[(4-fluorophenyl)methyl]-3-(1,2,4-triazol-4-ylmethyl)-1,10-dioxa-7-azaspiro[4.6]undecane
SMILESFc1ccc(CN2CCOCC3(CC(Cn4cnnc4)CO3)C2)cc1
InChIInChI=1S/C18H23FN4O2/c19-17-3-1-15(2-4-17)8-22-5-6-24-12-18(11-22)7-16(10-25-18)9-23-13-20-21-14-23/h1-4,13-14,16H,5-12H2
InChIKeyIRVKFJCUNIBEPQ-UHFFFAOYSA-N
MW346.41 g/mol
LogP1.72
Rot. Bonds4

About 7-[(4-fluorophenyl)methyl]-3-(1,2,4-triazol-4-ylmethyl)-1,10-dioxa-7-azaspiro[4.6]undecane

7-[(4-fluorophenyl)methyl]-3-(1,2,4-triazol-4-ylmethyl)-1,10-dioxa-7-azaspiro[4.6]undecane (PubChem CID 131645137) has the molecular formula C18H23FN4O2 and a molecular weight of 346.41 g/mol. Its IUPAC name is 7-[(4-fluorophenyl)methyl]-3-(1,2,4-triazol-4-ylmethyl)-1,10-dioxa-7-azaspiro[4.6]undecane.

Molecular Properties

Compound Name7-[(4-fluorophenyl)methyl]-3-(1,2,4-triazol-4-ylmethyl)-1,10-dioxa-7-azaspiro[4.6]undecane
PubChem CID131645137
Molecular FormulaC18H23FN4O2
Molecular Weight346.41 g/mol
Exact Mass346.18
IUPAC Name7-[(4-fluorophenyl)methyl]-3-(1,2,4-triazol-4-ylmethyl)-1,10-dioxa-7-azaspiro[4.6]undecane
SMILESFc1ccc(CN2CCOCC3(CC(Cn4cnnc4)CO3)C2)cc1
InChIInChI=1S/C18H23FN4O2/c19-17-3-1-15(2-4-17)8-22-5-6-24-12-18(11-22)7-16(10-25-18)9-23-13-20-21-14-23/h1-4,13-14,16H,5-12H2
InChIKeyIRVKFJCUNIBEPQ-UHFFFAOYSA-N
XLogP1.72
TPSA52.41 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.41
LogP ≤ 51.72
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

1-[(3S,5S)-7-[(4-fluorophenyl)methyl]-1,10-dioxa-7-azaspiro[4.6]undecan-3-yl]-N,N-dimethylmethanamine
CID 97375192
7-[(4-methoxyphenyl)methyl]-3-(1,2,4-triazol-4-ylmethyl)-1,10-dioxa-7-azaspiro[4.6]undecane;2,2,2-trifluoroacetic acid
CID 155841234
(3S,5S)-3-(imidazol-1-ylmethyl)-7-[(4-methoxyphenyl)methyl]-1,10-dioxa-7-azaspiro[4.6]undecane
CID 98814780
1-[7-[(4-fluorophenyl)methyl]-1,10-dioxa-7-azaspiro[4.6]undecan-3-yl]-N,N-dimethylmethanamine;bis(2,2,2-trifluoroacetic acid)
CID 155837220
(3S,5S)-3-(imidazol-1-ylmethyl)-7-(thiophen-3-ylmethyl)-1,10-dioxa-7-azaspiro[4.6]undecane
CID 98814770
N-[[7-[(4-fluorophenyl)methyl]-1,10-dioxa-7-azaspiro[4.6]undecan-3-yl]methyl]-N-methylpropan-2-amine;bis(2,2,2-trifluoroacetic acid)
CID 155841860
(2S,5S)-7-[(4-fluorophenyl)methyl]-2-(morpholin-4-ylmethyl)-1,10-dioxa-7-azaspiro[4.6]undecane
CID 124784205
3-fluoro-N-[[7-(pyridin-4-ylmethyl)-1,10-dioxa-7-azaspiro[4.6]undecan-3-yl]methyl]aniline
CID 131661264
(3S,5R)-3-(imidazol-1-ylmethyl)-7-(pyridin-2-ylmethyl)-1,10-dioxa-7-azaspiro[4.6]undecane
CID 98814782
(3S,5S)-3-(imidazol-1-ylmethyl)-7-[(5-methylfuran-2-yl)methyl]-1,10-dioxa-7-azaspiro[4.6]undecane
CID 98814772
7-[(4-fluorophenyl)methyl]-2-(pyrrolidin-1-ylmethyl)-1,10-dioxa-7-azaspiro[4.6]undecane
CID 131648191
1H-pyrrol-3-yl-[3-(1,2,4-triazol-4-ylmethyl)-1,10-dioxa-7-azaspiro[4.6]undecan-7-yl]methanone
CID 131685379

Frequently Asked Questions

What is the IUPAC name of 7-[(4-fluorophenyl)methyl]-3-(1,2,4-triazol-4-ylmethyl)-1,10-dioxa-7-azaspiro[4.6]undecane?
The IUPAC name of 7-[(4-fluorophenyl)methyl]-3-(1,2,4-triazol-4-ylmethyl)-1,10-dioxa-7-azaspiro[4.6]undecane (CID 131645137) is 7-[(4-fluorophenyl)methyl]-3-(1,2,4-triazol-4-ylmethyl)-1,10-dioxa-7-azaspiro[4.6]undecane.
What is the SMILES notation for 7-[(4-fluorophenyl)methyl]-3-(1,2,4-triazol-4-ylmethyl)-1,10-dioxa-7-azaspiro[4.6]undecane?
The canonical SMILES for 7-[(4-fluorophenyl)methyl]-3-(1,2,4-triazol-4-ylmethyl)-1,10-dioxa-7-azaspiro[4.6]undecane is Fc1ccc(CN2CCOCC3(CC(Cn4cnnc4)CO3)C2)cc1.
What is the InChIKey of 7-[(4-fluorophenyl)methyl]-3-(1,2,4-triazol-4-ylmethyl)-1,10-dioxa-7-azaspiro[4.6]undecane?
The InChIKey is IRVKFJCUNIBEPQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H23FN4O2/c19-17-3-1-15(2-4-17)8-22-5-6-24-12-18(11-22)7-16(10-25-18)9-23-13-20-21-14-23/h1-4,13-14,16H,5-12H2.
What are the key properties of 7-[(4-fluorophenyl)methyl]-3-(1,2,4-triazol-4-ylmethyl)-1,10-dioxa-7-azaspiro[4.6]undecane?
7-[(4-fluorophenyl)methyl]-3-(1,2,4-triazol-4-ylmethyl)-1,10-dioxa-7-azaspiro[4.6]undecane has a molecular weight of 346.41 g/mol, XLogP of 1.72, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[(4-fluorophenyl)methyl]-3-(1,2,4-triazol-4-ylmethyl)-1,10-dioxa-7-azaspiro[4.6]undecane is sourced from PubChem (CID 131645137), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).