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

C23H33FN2O3 — CID 91908296

IUPAC1-[4-[cyclopropyl-[(4-fluorophenyl)methyl]amino]-1-oxa-9-azaspiro[5.5]undecan-9-yl]-2-ethoxyethanone
SMILESCCOCC(=O)N1CCC2(CC1)CC(N(Cc1ccc(F)cc1)C1CC1)CCO2
InChIInChI=1S/C23H33FN2O3/c1-2-28-17-22(27)25-12-10-23(11-13-25)15-21(9-14-29-23)26(20-7-8-20)16-18-3-5-19(24)6-4-18/h3-6,20-21H,2,7-17H2,1H3
InChIKeyGKQLMHMFTKADKQ-UHFFFAOYSA-N
MW404.53 g/mol
LogP3.37
Rot. Bonds7

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

1-[4-[cyclopropyl-[(4-fluorophenyl)methyl]amino]-1-oxa-9-azaspiro[5.5]undecan-9-yl]-2-ethoxyethanone (PubChem CID 91908296) has the molecular formula C23H33FN2O3 and a molecular weight of 404.53 g/mol. Its IUPAC name is 1-[4-[cyclopropyl-[(4-fluorophenyl)methyl]amino]-1-oxa-9-azaspiro[5.5]undecan-9-yl]-2-ethoxyethanone.

Molecular Properties

Compound Name1-[4-[cyclopropyl-[(4-fluorophenyl)methyl]amino]-1-oxa-9-azaspiro[5.5]undecan-9-yl]-2-ethoxyethanone
PubChem CID91908296
Molecular FormulaC23H33FN2O3
Molecular Weight404.53 g/mol
Exact Mass404.25
IUPAC Name1-[4-[cyclopropyl-[(4-fluorophenyl)methyl]amino]-1-oxa-9-azaspiro[5.5]undecan-9-yl]-2-ethoxyethanone
SMILESCCOCC(=O)N1CCC2(CC1)CC(N(Cc1ccc(F)cc1)C1CC1)CCO2
InChIInChI=1S/C23H33FN2O3/c1-2-28-17-22(27)25-12-10-23(11-13-25)15-21(9-14-29-23)26(20-7-8-20)16-18-3-5-19(24)6-4-18/h3-6,20-21H,2,7-17H2,1H3
InChIKeyGKQLMHMFTKADKQ-UHFFFAOYSA-N
XLogP3.37
TPSA42.01 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500404.53
LogP ≤ 53.37
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-[4-[cyclopropyl-[(4-fluorophenyl)methyl]amino]-1-oxa-9-azaspiro[5.5]undecan-9-yl]-2-ethoxyethanone?
The IUPAC name of 1-[4-[cyclopropyl-[(4-fluorophenyl)methyl]amino]-1-oxa-9-azaspiro[5.5]undecan-9-yl]-2-ethoxyethanone (CID 91908296) is 1-[4-[cyclopropyl-[(4-fluorophenyl)methyl]amino]-1-oxa-9-azaspiro[5.5]undecan-9-yl]-2-ethoxyethanone.
What is the SMILES notation for 1-[4-[cyclopropyl-[(4-fluorophenyl)methyl]amino]-1-oxa-9-azaspiro[5.5]undecan-9-yl]-2-ethoxyethanone?
The canonical SMILES for 1-[4-[cyclopropyl-[(4-fluorophenyl)methyl]amino]-1-oxa-9-azaspiro[5.5]undecan-9-yl]-2-ethoxyethanone is CCOCC(=O)N1CCC2(CC1)CC(N(Cc1ccc(F)cc1)C1CC1)CCO2.
What is the InChIKey of 1-[4-[cyclopropyl-[(4-fluorophenyl)methyl]amino]-1-oxa-9-azaspiro[5.5]undecan-9-yl]-2-ethoxyethanone?
The InChIKey is GKQLMHMFTKADKQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H33FN2O3/c1-2-28-17-22(27)25-12-10-23(11-13-25)15-21(9-14-29-23)26(20-7-8-20)16-18-3-5-19(24)6-4-18/h3-6,20-21H,2,7-17H2,1H3.
What are the key properties of 1-[4-[cyclopropyl-[(4-fluorophenyl)methyl]amino]-1-oxa-9-azaspiro[5.5]undecan-9-yl]-2-ethoxyethanone?
1-[4-[cyclopropyl-[(4-fluorophenyl)methyl]amino]-1-oxa-9-azaspiro[5.5]undecan-9-yl]-2-ethoxyethanone has a molecular weight of 404.53 g/mol, XLogP of 3.37, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[cyclopropyl-[(4-fluorophenyl)methyl]amino]-1-oxa-9-azaspiro[5.5]undecan-9-yl]-2-ethoxyethanone is sourced from PubChem (CID 91908296), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).