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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Related Compounds

4-[cyclopropyl-[(4-fluorophenyl)methyl]amino]-N-propan-2-yl-1-oxa-9-azaspiro[5.5]undecane-9-carboxamide
CID 91919151
4-[cyclopropyl-[(4-fluorophenyl)methyl]amino]-N-methyl-1-oxa-9-azaspiro[5.5]undecane-9-carboxamide
CID 91919188
N-tert-butyl-4-[cyclopropyl-[(4-fluorophenyl)methyl]amino]-1-oxa-9-azaspiro[5.5]undecane-9-carboxamide
CID 91919180
[4-[cyclopropyl-[(4-fluorophenyl)methyl]amino]-1-oxa-9-azaspiro[5.5]undecan-9-yl]-(5-methylpyrazin-2-yl)methanone
CID 91919170
4-[cyclopropyl-[(4-fluorophenyl)methyl]amino]-N-(3-methoxypropyl)-1-oxa-9-azaspiro[5.5]undecane-9-carboxamide
CID 91919186
[4-[cyclopropyl-[(4-fluorophenyl)methyl]amino]-1-oxa-9-azaspiro[5.5]undecan-9-yl]-pyridin-3-ylmethanone
CID 91919144
[4-[benzyl(cyclopropyl)amino]-1-oxa-9-azaspiro[5.5]undecan-9-yl]-(1-methylimidazol-2-yl)methanone
CID 91919125
1-cyclopropyl-3-ethyl-1-[9-[2-(4-fluorophenoxy)acetyl]-1-oxa-9-azaspiro[5.5]undecan-4-yl]urea
CID 91909261
1-[4-(dimethylamino)-1-oxa-9-azaspiro[5.5]undecan-9-yl]-2-(3-fluorophenyl)ethanone;2,2,2-trifluoroacetic acid
CID 155865264
N-cyclopropyl-N-[9-[5-(4-fluorophenyl)-1H-pyrazole-4-carbonyl]-1-oxa-9-azaspiro[5.5]undecan-4-yl]acetamide
CID 91919825
2-(2,5-difluorophenoxy)-1-[4-(dimethylamino)-1-oxa-9-azaspiro[5.5]undecan-9-yl]ethanone
CID 131696926
[(4S)-4-[benzyl(methyl)amino]-1-oxa-9-azaspiro[5.5]undecan-9-yl]-pyridin-2-ylmethanone
CID 164638881

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).