1-[3-[3-[(2-ethylphenoxy)methyl]-5-(1-oxa-7-azaspiro[3.4]octan-7-yl)phenyl]-2-fluorophenyl]-2-fluoroethanamine

C29H32F2N2O2 — CID 172524515

IUPAC1-[3-[3-[(2-ethylphenoxy)methyl]-5-(1-oxa-7-azaspiro[3.4]octan-7-yl)phenyl]-2-fluorophenyl]-2-fluoroethanamine
SMILESCCc1ccccc1OCc1cc(-c2cccc(C(N)CF)c2F)cc(N2CCC3(CCO3)C2)c1
InChIInChI=1S/C29H32F2N2O2/c1-2-21-6-3-4-9-27(21)34-18-20-14-22(24-7-5-8-25(28(24)31)26(32)17-30)16-23(15-20)33-12-10-29(19-33)11-13-35-29/h3-9,14-16,26H,2,10-13,17-19,32H2,1H3
InChIKeyNICFLUSJZJCGOU-UHFFFAOYSA-N
MW478.58 g/mol
LogP5.97
Rot. Bonds8

About 1-[3-[3-[(2-ethylphenoxy)methyl]-5-(1-oxa-7-azaspiro[3.4]octan-7-yl)phenyl]-2-fluorophenyl]-2-fluoroethanamine

1-[3-[3-[(2-ethylphenoxy)methyl]-5-(1-oxa-7-azaspiro[3.4]octan-7-yl)phenyl]-2-fluorophenyl]-2-fluoroethanamine (PubChem CID 172524515) has the molecular formula C29H32F2N2O2 and a molecular weight of 478.58 g/mol. Its IUPAC name is 1-[3-[3-[(2-ethylphenoxy)methyl]-5-(1-oxa-7-azaspiro[3.4]octan-7-yl)phenyl]-2-fluorophenyl]-2-fluoroethanamine.

Molecular Properties

Compound Name1-[3-[3-[(2-ethylphenoxy)methyl]-5-(1-oxa-7-azaspiro[3.4]octan-7-yl)phenyl]-2-fluorophenyl]-2-fluoroethanamine
PubChem CID172524515
Molecular FormulaC29H32F2N2O2
Molecular Weight478.58 g/mol
Exact Mass478.24
IUPAC Name1-[3-[3-[(2-ethylphenoxy)methyl]-5-(1-oxa-7-azaspiro[3.4]octan-7-yl)phenyl]-2-fluorophenyl]-2-fluoroethanamine
SMILESCCc1ccccc1OCc1cc(-c2cccc(C(N)CF)c2F)cc(N2CCC3(CCO3)C2)c1
InChIInChI=1S/C29H32F2N2O2/c1-2-21-6-3-4-9-27(21)34-18-20-14-22(24-7-5-8-25(28(24)31)26(32)17-30)16-23(15-20)33-12-10-29(19-33)11-13-35-29/h3-9,14-16,26H,2,10-13,17-19,32H2,1H3
InChIKeyNICFLUSJZJCGOU-UHFFFAOYSA-N
XLogP5.97
TPSA47.72 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500478.58
LogP ≤ 55.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-[3-[3-[(2-ethylphenoxy)methyl]-5-(1-oxa-7-azaspiro[3.4]octan-7-yl)phenyl]-2-fluorophenyl]-2-fluoroethanamine?
The IUPAC name of 1-[3-[3-[(2-ethylphenoxy)methyl]-5-(1-oxa-7-azaspiro[3.4]octan-7-yl)phenyl]-2-fluorophenyl]-2-fluoroethanamine (CID 172524515) is 1-[3-[3-[(2-ethylphenoxy)methyl]-5-(1-oxa-7-azaspiro[3.4]octan-7-yl)phenyl]-2-fluorophenyl]-2-fluoroethanamine.
What is the SMILES notation for 1-[3-[3-[(2-ethylphenoxy)methyl]-5-(1-oxa-7-azaspiro[3.4]octan-7-yl)phenyl]-2-fluorophenyl]-2-fluoroethanamine?
The canonical SMILES for 1-[3-[3-[(2-ethylphenoxy)methyl]-5-(1-oxa-7-azaspiro[3.4]octan-7-yl)phenyl]-2-fluorophenyl]-2-fluoroethanamine is CCc1ccccc1OCc1cc(-c2cccc(C(N)CF)c2F)cc(N2CCC3(CCO3)C2)c1.
What is the InChIKey of 1-[3-[3-[(2-ethylphenoxy)methyl]-5-(1-oxa-7-azaspiro[3.4]octan-7-yl)phenyl]-2-fluorophenyl]-2-fluoroethanamine?
The InChIKey is NICFLUSJZJCGOU-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H32F2N2O2/c1-2-21-6-3-4-9-27(21)34-18-20-14-22(24-7-5-8-25(28(24)31)26(32)17-30)16-23(15-20)33-12-10-29(19-33)11-13-35-29/h3-9,14-16,26H,2,10-13,17-19,32H2,1H3.
What are the key properties of 1-[3-[3-[(2-ethylphenoxy)methyl]-5-(1-oxa-7-azaspiro[3.4]octan-7-yl)phenyl]-2-fluorophenyl]-2-fluoroethanamine?
1-[3-[3-[(2-ethylphenoxy)methyl]-5-(1-oxa-7-azaspiro[3.4]octan-7-yl)phenyl]-2-fluorophenyl]-2-fluoroethanamine has a molecular weight of 478.58 g/mol, XLogP of 5.97, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-[3-[(2-ethylphenoxy)methyl]-5-(1-oxa-7-azaspiro[3.4]octan-7-yl)phenyl]-2-fluorophenyl]-2-fluoroethanamine is sourced from PubChem (CID 172524515), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).