1-(2-fluorophenyl)-N-(furan-2-ylmethyl)-1-[1-[(4-methoxyphenyl)methyl]tetrazol-5-yl]-N-(oxolan-2-ylmethyl)methanamine

C26H28FN5O3 — CID 3229332

IUPAC1-(2-fluorophenyl)-N-(furan-2-ylmethyl)-1-[1-[(4-methoxyphenyl)methyl]tetrazol-5-yl]-N-(oxolan-2-ylmethyl)methanamine
SMILESCOc1ccc(Cn2nnnc2C(c2ccccc2F)N(Cc2ccco2)CC2CCCO2)cc1
InChIInChI=1S/C26H28FN5O3/c1-33-20-12-10-19(11-13-20)16-32-26(28-29-30-32)25(23-8-2-3-9-24(23)27)31(17-21-6-4-14-34-21)18-22-7-5-15-35-22/h2-4,6,8-14,22,25H,5,7,15-18H2,1H3
InChIKeyOQEYWRLPHKPFJW-UHFFFAOYSA-N
MW477.54 g/mol
LogP4.23
Rot. Bonds10

About 1-(2-fluorophenyl)-N-(furan-2-ylmethyl)-1-[1-[(4-methoxyphenyl)methyl]tetrazol-5-yl]-N-(oxolan-2-ylmethyl)methanamine

1-(2-fluorophenyl)-N-(furan-2-ylmethyl)-1-[1-[(4-methoxyphenyl)methyl]tetrazol-5-yl]-N-(oxolan-2-ylmethyl)methanamine (PubChem CID 3229332) has the molecular formula C26H28FN5O3 and a molecular weight of 477.54 g/mol. Its IUPAC name is 1-(2-fluorophenyl)-N-(furan-2-ylmethyl)-1-[1-[(4-methoxyphenyl)methyl]tetrazol-5-yl]-N-(oxolan-2-ylmethyl)methanamine.

Molecular Properties

Compound Name1-(2-fluorophenyl)-N-(furan-2-ylmethyl)-1-[1-[(4-methoxyphenyl)methyl]tetrazol-5-yl]-N-(oxolan-2-ylmethyl)methanamine
PubChem CID3229332
Molecular FormulaC26H28FN5O3
Molecular Weight477.54 g/mol
Exact Mass477.22
IUPAC Name1-(2-fluorophenyl)-N-(furan-2-ylmethyl)-1-[1-[(4-methoxyphenyl)methyl]tetrazol-5-yl]-N-(oxolan-2-ylmethyl)methanamine
SMILESCOc1ccc(Cn2nnnc2C(c2ccccc2F)N(Cc2ccco2)CC2CCCO2)cc1
InChIInChI=1S/C26H28FN5O3/c1-33-20-12-10-19(11-13-20)16-32-26(28-29-30-32)25(23-8-2-3-9-24(23)27)31(17-21-6-4-14-34-21)18-22-7-5-15-35-22/h2-4,6,8-14,22,25H,5,7,15-18H2,1H3
InChIKeyOQEYWRLPHKPFJW-UHFFFAOYSA-N
XLogP4.23
TPSA78.44 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500477.54
LogP ≤ 54.23
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 1-(2-fluorophenyl)-N-(furan-2-ylmethyl)-1-[1-[(4-methoxyphenyl)methyl]tetrazol-5-yl]-N-(oxolan-2-ylmethyl)methanamine?
The IUPAC name of 1-(2-fluorophenyl)-N-(furan-2-ylmethyl)-1-[1-[(4-methoxyphenyl)methyl]tetrazol-5-yl]-N-(oxolan-2-ylmethyl)methanamine (CID 3229332) is 1-(2-fluorophenyl)-N-(furan-2-ylmethyl)-1-[1-[(4-methoxyphenyl)methyl]tetrazol-5-yl]-N-(oxolan-2-ylmethyl)methanamine.
What is the SMILES notation for 1-(2-fluorophenyl)-N-(furan-2-ylmethyl)-1-[1-[(4-methoxyphenyl)methyl]tetrazol-5-yl]-N-(oxolan-2-ylmethyl)methanamine?
The canonical SMILES for 1-(2-fluorophenyl)-N-(furan-2-ylmethyl)-1-[1-[(4-methoxyphenyl)methyl]tetrazol-5-yl]-N-(oxolan-2-ylmethyl)methanamine is COc1ccc(Cn2nnnc2C(c2ccccc2F)N(Cc2ccco2)CC2CCCO2)cc1.
What is the InChIKey of 1-(2-fluorophenyl)-N-(furan-2-ylmethyl)-1-[1-[(4-methoxyphenyl)methyl]tetrazol-5-yl]-N-(oxolan-2-ylmethyl)methanamine?
The InChIKey is OQEYWRLPHKPFJW-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H28FN5O3/c1-33-20-12-10-19(11-13-20)16-32-26(28-29-30-32)25(23-8-2-3-9-24(23)27)31(17-21-6-4-14-34-21)18-22-7-5-15-35-22/h2-4,6,8-14,22,25H,5,7,15-18H2,1H3.
What are the key properties of 1-(2-fluorophenyl)-N-(furan-2-ylmethyl)-1-[1-[(4-methoxyphenyl)methyl]tetrazol-5-yl]-N-(oxolan-2-ylmethyl)methanamine?
1-(2-fluorophenyl)-N-(furan-2-ylmethyl)-1-[1-[(4-methoxyphenyl)methyl]tetrazol-5-yl]-N-(oxolan-2-ylmethyl)methanamine has a molecular weight of 477.54 g/mol, XLogP of 4.23, 10 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-fluorophenyl)-N-(furan-2-ylmethyl)-1-[1-[(4-methoxyphenyl)methyl]tetrazol-5-yl]-N-(oxolan-2-ylmethyl)methanamine is sourced from PubChem (CID 3229332), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).