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

C23H33FN2O2 — CID 91919164

IUPAC1-[4-[cyclopropyl-[(4-fluorophenyl)methyl]amino]-1-oxa-9-azaspiro[5.5]undecan-9-yl]-2-methylpropan-1-one
SMILESCC(C)C(=O)N1CCC2(CC1)CC(N(Cc1ccc(F)cc1)C1CC1)CCO2
InChIInChI=1S/C23H33FN2O2/c1-17(2)22(27)25-12-10-23(11-13-25)15-21(9-14-28-23)26(20-7-8-20)16-18-3-5-19(24)6-4-18/h3-6,17,20-21H,7-16H2,1-2H3
InChIKeyDETJEQPDYUGISN-UHFFFAOYSA-N
MW388.53 g/mol
LogP3.99
Rot. Bonds5

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

1-[4-[cyclopropyl-[(4-fluorophenyl)methyl]amino]-1-oxa-9-azaspiro[5.5]undecan-9-yl]-2-methylpropan-1-one (PubChem CID 91919164) has the molecular formula C23H33FN2O2 and a molecular weight of 388.53 g/mol. Its IUPAC name is 1-[4-[cyclopropyl-[(4-fluorophenyl)methyl]amino]-1-oxa-9-azaspiro[5.5]undecan-9-yl]-2-methylpropan-1-one.

Molecular Properties

Compound Name1-[4-[cyclopropyl-[(4-fluorophenyl)methyl]amino]-1-oxa-9-azaspiro[5.5]undecan-9-yl]-2-methylpropan-1-one
PubChem CID91919164
Molecular FormulaC23H33FN2O2
Molecular Weight388.53 g/mol
Exact Mass388.25
IUPAC Name1-[4-[cyclopropyl-[(4-fluorophenyl)methyl]amino]-1-oxa-9-azaspiro[5.5]undecan-9-yl]-2-methylpropan-1-one
SMILESCC(C)C(=O)N1CCC2(CC1)CC(N(Cc1ccc(F)cc1)C1CC1)CCO2
InChIInChI=1S/C23H33FN2O2/c1-17(2)22(27)25-12-10-23(11-13-25)15-21(9-14-28-23)26(20-7-8-20)16-18-3-5-19(24)6-4-18/h3-6,17,20-21H,7-16H2,1-2H3
InChIKeyDETJEQPDYUGISN-UHFFFAOYSA-N
XLogP3.99
TPSA32.78 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500388.53
LogP ≤ 53.99
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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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-methylpropan-1-one?
The IUPAC name of 1-[4-[cyclopropyl-[(4-fluorophenyl)methyl]amino]-1-oxa-9-azaspiro[5.5]undecan-9-yl]-2-methylpropan-1-one (CID 91919164) is 1-[4-[cyclopropyl-[(4-fluorophenyl)methyl]amino]-1-oxa-9-azaspiro[5.5]undecan-9-yl]-2-methylpropan-1-one.
What is the SMILES notation for 1-[4-[cyclopropyl-[(4-fluorophenyl)methyl]amino]-1-oxa-9-azaspiro[5.5]undecan-9-yl]-2-methylpropan-1-one?
The canonical SMILES for 1-[4-[cyclopropyl-[(4-fluorophenyl)methyl]amino]-1-oxa-9-azaspiro[5.5]undecan-9-yl]-2-methylpropan-1-one is CC(C)C(=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-methylpropan-1-one?
The InChIKey is DETJEQPDYUGISN-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H33FN2O2/c1-17(2)22(27)25-12-10-23(11-13-25)15-21(9-14-28-23)26(20-7-8-20)16-18-3-5-19(24)6-4-18/h3-6,17,20-21H,7-16H2,1-2H3.
What are the key properties of 1-[4-[cyclopropyl-[(4-fluorophenyl)methyl]amino]-1-oxa-9-azaspiro[5.5]undecan-9-yl]-2-methylpropan-1-one?
1-[4-[cyclopropyl-[(4-fluorophenyl)methyl]amino]-1-oxa-9-azaspiro[5.5]undecan-9-yl]-2-methylpropan-1-one has a molecular weight of 388.53 g/mol, XLogP of 3.99, 5 rotatable bonds, 0 hydrogen bond donors, and 3 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-methylpropan-1-one is sourced from PubChem (CID 91919164), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).