[(S)-(2-fluorophenyl)-[1-(2-methoxyethyl)tetrazol-5-yl]methyl]-(furan-2-ylmethyl)-[[(2S)-oxolan-2-yl]methyl]azanium

C21H27FN5O3+ — CID 7436639

IUPAC[(S)-(2-fluorophenyl)-[1-(2-methoxyethyl)tetrazol-5-yl]methyl]-(furan-2-ylmethyl)-[[(2S)-oxolan-2-yl]methyl]azanium
SMILESCOCCn1nnnc1[C@H](c1ccccc1F)[NH+](Cc1ccco1)C[C@@H]1CCCO1
InChIInChI=1S/C21H26FN5O3/c1-28-13-10-27-21(23-24-25-27)20(18-8-2-3-9-19(18)22)26(14-16-6-4-11-29-16)15-17-7-5-12-30-17/h2-4,6,8-9,11,17,20H,5,7,10,12-15H2,1H3/p+1/t17-,20-/m0/s1
InChIKeyKDWYOPRCRRWNDM-PXNSSMCTSA-O
MW416.48 g/mol
LogP1.41
Rot. Bonds10

About [(S)-(2-fluorophenyl)-[1-(2-methoxyethyl)tetrazol-5-yl]methyl]-(furan-2-ylmethyl)-[[(2S)-oxolan-2-yl]methyl]azanium

[(S)-(2-fluorophenyl)-[1-(2-methoxyethyl)tetrazol-5-yl]methyl]-(furan-2-ylmethyl)-[[(2S)-oxolan-2-yl]methyl]azanium (PubChem CID 7436639) has the molecular formula C21H27FN5O3+ and a molecular weight of 416.48 g/mol. Its IUPAC name is [(S)-(2-fluorophenyl)-[1-(2-methoxyethyl)tetrazol-5-yl]methyl]-(furan-2-ylmethyl)-[[(2S)-oxolan-2-yl]methyl]azanium.

Molecular Properties

Compound Name[(S)-(2-fluorophenyl)-[1-(2-methoxyethyl)tetrazol-5-yl]methyl]-(furan-2-ylmethyl)-[[(2S)-oxolan-2-yl]methyl]azanium
PubChem CID7436639
Molecular FormulaC21H27FN5O3+
Molecular Weight416.48 g/mol
Exact Mass416.21
IUPAC Name[(S)-(2-fluorophenyl)-[1-(2-methoxyethyl)tetrazol-5-yl]methyl]-(furan-2-ylmethyl)-[[(2S)-oxolan-2-yl]methyl]azanium
SMILESCOCCn1nnnc1[C@H](c1ccccc1F)[NH+](Cc1ccco1)C[C@@H]1CCCO1
InChIInChI=1S/C21H26FN5O3/c1-28-13-10-27-21(23-24-25-27)20(18-8-2-3-9-19(18)22)26(14-16-6-4-11-29-16)15-17-7-5-12-30-17/h2-4,6,8-9,11,17,20H,5,7,10,12-15H2,1H3/p+1/t17-,20-/m0/s1
InChIKeyKDWYOPRCRRWNDM-PXNSSMCTSA-O
XLogP1.41
TPSA79.64 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500416.48
LogP ≤ 51.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

1-benzyl-5-(2-furyl)-1H-tetrazole
CID 763759
1-Cyclopentyl-4-[1-(1-furan-2-ylmethyl-1H-tetrazol-5-yl)-butyl]-piperazine
CID 644666
3-[[[1-[1-(2-furanylmethyl)-5-tetrazolyl]-2-methylpropyl]-(2-oxolanylmethyl)amino]methyl]-8-methyl-1H-quinolin-2-one
CID 646349
Furan-2-yl-(4-{[1-(tetrahydro-furan-2-ylmethyl)-1H-tetrazol-5-yl]-p-tolyl-methyl}-piperazin-1-yl)-methanone
CID 648836
[(1-tert-Butyl-1H-tetrazol-5-yl)-(4-fluoro-phenyl)-methyl]-furan-2-ylmethyl-(3-methoxy-benzyl)-amine
CID 648894
Furan-2-yl-{4-[3-methyl-1-(1-phenethyl-1H-tetrazol-5-yl)-butyl]-piperazin-1-yl}-methanone
CID 650696
N-tert-Butyl-2-(4-fluoro-phenyl)-2-[{2-[5-(5-methyl-furan-2-yl)-tetrazol-2-yl]-acetyl}-(tetrahydro-furan-2-ylmethyl)-amino]-acetamide
CID 651396
(4-{1-[1-(4-Fluoro-benzyl)-1H-tetrazol-5-yl]-2-methyl-propyl}-piperazin-1-yl)-furan-2-yl-methanone
CID 651772
(4-{(4-Fluoro-phenyl)-[1-(3-methyl-butyl)-1H-tetrazol-5-yl]-methyl}-piperazin-1-yl)-furan-2-yl-methanone
CID 655575
(4-tert-Butyl-benzyl)-(1-cyclopentyl-1H-tetrazol-5-ylmethyl)-furan-2-ylmethyl-amine
CID 1439003
N-Cyclopentyl-2-(4-fluoro-phenyl)-2-[{2-[5-(5-methyl-furan-2-yl)-tetrazol-2-yl]-acetyl}-(tetrahydro-furan-2-ylmethyl)-amino]-acetamide
CID 3174716
N-Cyclohexyl-2-(4-fluoro-phenyl)-2-[{2-[5-(5-methyl-furan-2-yl)-tetrazol-2-yl]-acetyl}-(tetrahydro-furan-2-ylmethyl)-amino]-acetamide
CID 3174854

Frequently Asked Questions

What is the IUPAC name of [(S)-(2-fluorophenyl)-[1-(2-methoxyethyl)tetrazol-5-yl]methyl]-(furan-2-ylmethyl)-[[(2S)-oxolan-2-yl]methyl]azanium?
The IUPAC name of [(S)-(2-fluorophenyl)-[1-(2-methoxyethyl)tetrazol-5-yl]methyl]-(furan-2-ylmethyl)-[[(2S)-oxolan-2-yl]methyl]azanium (CID 7436639) is [(S)-(2-fluorophenyl)-[1-(2-methoxyethyl)tetrazol-5-yl]methyl]-(furan-2-ylmethyl)-[[(2S)-oxolan-2-yl]methyl]azanium.
What is the SMILES notation for [(S)-(2-fluorophenyl)-[1-(2-methoxyethyl)tetrazol-5-yl]methyl]-(furan-2-ylmethyl)-[[(2S)-oxolan-2-yl]methyl]azanium?
The canonical SMILES for [(S)-(2-fluorophenyl)-[1-(2-methoxyethyl)tetrazol-5-yl]methyl]-(furan-2-ylmethyl)-[[(2S)-oxolan-2-yl]methyl]azanium is COCCn1nnnc1[C@H](c1ccccc1F)[NH+](Cc1ccco1)C[C@@H]1CCCO1.
What is the InChIKey of [(S)-(2-fluorophenyl)-[1-(2-methoxyethyl)tetrazol-5-yl]methyl]-(furan-2-ylmethyl)-[[(2S)-oxolan-2-yl]methyl]azanium?
The InChIKey is KDWYOPRCRRWNDM-PXNSSMCTSA-O. The full InChI is InChI=1S/C21H26FN5O3/c1-28-13-10-27-21(23-24-25-27)20(18-8-2-3-9-19(18)22)26(14-16-6-4-11-29-16)15-17-7-5-12-30-17/h2-4,6,8-9,11,17,20H,5,7,10,12-15H2,1H3/p+1/t17-,20-/m0/s1.
What are the key properties of [(S)-(2-fluorophenyl)-[1-(2-methoxyethyl)tetrazol-5-yl]methyl]-(furan-2-ylmethyl)-[[(2S)-oxolan-2-yl]methyl]azanium?
[(S)-(2-fluorophenyl)-[1-(2-methoxyethyl)tetrazol-5-yl]methyl]-(furan-2-ylmethyl)-[[(2S)-oxolan-2-yl]methyl]azanium has a molecular weight of 416.48 g/mol, XLogP of 1.41, 10 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [(S)-(2-fluorophenyl)-[1-(2-methoxyethyl)tetrazol-5-yl]methyl]-(furan-2-ylmethyl)-[[(2S)-oxolan-2-yl]methyl]azanium is sourced from PubChem (CID 7436639), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).