2-cyclohexyl-1-[4-[cyclopropyl-[(4-fluorophenyl)methyl]amino]-1-oxa-9-azaspiro[5.5]undecan-9-yl]ethanone

C27H39FN2O2 — CID 91919184

IUPAC2-cyclohexyl-1-[4-[cyclopropyl-[(4-fluorophenyl)methyl]amino]-1-oxa-9-azaspiro[5.5]undecan-9-yl]ethanone
SMILESO=C(CC1CCCCC1)N1CCC2(CC1)CC(N(Cc1ccc(F)cc1)C1CC1)CCO2
InChIInChI=1S/C27H39FN2O2/c28-23-8-6-22(7-9-23)20-30(24-10-11-24)25-12-17-32-27(19-25)13-15-29(16-14-27)26(31)18-21-4-2-1-3-5-21/h6-9,21,24-25H,1-5,10-20H2
InChIKeyUTTNLBJCWYWIIO-UHFFFAOYSA-N
MW442.62 g/mol
LogP5.30
Rot. Bonds6

About 2-cyclohexyl-1-[4-[cyclopropyl-[(4-fluorophenyl)methyl]amino]-1-oxa-9-azaspiro[5.5]undecan-9-yl]ethanone

2-cyclohexyl-1-[4-[cyclopropyl-[(4-fluorophenyl)methyl]amino]-1-oxa-9-azaspiro[5.5]undecan-9-yl]ethanone (PubChem CID 91919184) has the molecular formula C27H39FN2O2 and a molecular weight of 442.62 g/mol. Its IUPAC name is 2-cyclohexyl-1-[4-[cyclopropyl-[(4-fluorophenyl)methyl]amino]-1-oxa-9-azaspiro[5.5]undecan-9-yl]ethanone.

Molecular Properties

Compound Name2-cyclohexyl-1-[4-[cyclopropyl-[(4-fluorophenyl)methyl]amino]-1-oxa-9-azaspiro[5.5]undecan-9-yl]ethanone
PubChem CID91919184
Molecular FormulaC27H39FN2O2
Molecular Weight442.62 g/mol
Exact Mass442.30
IUPAC Name2-cyclohexyl-1-[4-[cyclopropyl-[(4-fluorophenyl)methyl]amino]-1-oxa-9-azaspiro[5.5]undecan-9-yl]ethanone
SMILESO=C(CC1CCCCC1)N1CCC2(CC1)CC(N(Cc1ccc(F)cc1)C1CC1)CCO2
InChIInChI=1S/C27H39FN2O2/c28-23-8-6-22(7-9-23)20-30(24-10-11-24)25-12-17-32-27(19-25)13-15-29(16-14-27)26(31)18-21-4-2-1-3-5-21/h6-9,21,24-25H,1-5,10-20H2
InChIKeyUTTNLBJCWYWIIO-UHFFFAOYSA-N
XLogP5.30
TPSA32.78 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500442.62
LogP ≤ 55.30
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-cyclohexyl-1-[4-[cyclopropyl-[(4-fluorophenyl)methyl]amino]-1-oxa-9-azaspiro[5.5]undecan-9-yl]ethanone?
The IUPAC name of 2-cyclohexyl-1-[4-[cyclopropyl-[(4-fluorophenyl)methyl]amino]-1-oxa-9-azaspiro[5.5]undecan-9-yl]ethanone (CID 91919184) is 2-cyclohexyl-1-[4-[cyclopropyl-[(4-fluorophenyl)methyl]amino]-1-oxa-9-azaspiro[5.5]undecan-9-yl]ethanone.
What is the SMILES notation for 2-cyclohexyl-1-[4-[cyclopropyl-[(4-fluorophenyl)methyl]amino]-1-oxa-9-azaspiro[5.5]undecan-9-yl]ethanone?
The canonical SMILES for 2-cyclohexyl-1-[4-[cyclopropyl-[(4-fluorophenyl)methyl]amino]-1-oxa-9-azaspiro[5.5]undecan-9-yl]ethanone is O=C(CC1CCCCC1)N1CCC2(CC1)CC(N(Cc1ccc(F)cc1)C1CC1)CCO2.
What is the InChIKey of 2-cyclohexyl-1-[4-[cyclopropyl-[(4-fluorophenyl)methyl]amino]-1-oxa-9-azaspiro[5.5]undecan-9-yl]ethanone?
The InChIKey is UTTNLBJCWYWIIO-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H39FN2O2/c28-23-8-6-22(7-9-23)20-30(24-10-11-24)25-12-17-32-27(19-25)13-15-29(16-14-27)26(31)18-21-4-2-1-3-5-21/h6-9,21,24-25H,1-5,10-20H2.
What are the key properties of 2-cyclohexyl-1-[4-[cyclopropyl-[(4-fluorophenyl)methyl]amino]-1-oxa-9-azaspiro[5.5]undecan-9-yl]ethanone?
2-cyclohexyl-1-[4-[cyclopropyl-[(4-fluorophenyl)methyl]amino]-1-oxa-9-azaspiro[5.5]undecan-9-yl]ethanone has a molecular weight of 442.62 g/mol, XLogP of 5.30, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-cyclohexyl-1-[4-[cyclopropyl-[(4-fluorophenyl)methyl]amino]-1-oxa-9-azaspiro[5.5]undecan-9-yl]ethanone is sourced from PubChem (CID 91919184), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).