[4-[benzyl(cyclopropyl)amino]-1-oxa-9-azaspiro[5.5]undecan-9-yl]-(3-fluoro-4-methylphenyl)methanone

C27H33FN2O2 — CID 91908294

IUPAC[4-[benzyl(cyclopropyl)amino]-1-oxa-9-azaspiro[5.5]undecan-9-yl]-(3-fluoro-4-methylphenyl)methanone
SMILESCc1ccc(C(=O)N2CCC3(CC2)CC(N(Cc2ccccc2)C2CC2)CCO3)cc1F
InChIInChI=1S/C27H33FN2O2/c1-20-7-8-22(17-25(20)28)26(31)29-14-12-27(13-15-29)18-24(11-16-32-27)30(23-9-10-23)19-21-5-3-2-4-6-21/h2-8,17,23-24H,9-16,18-19H2,1H3
InChIKeyVNVPTBQRVUGOPW-UHFFFAOYSA-N
MW436.57 g/mol
LogP4.95
Rot. Bonds5

About [4-[benzyl(cyclopropyl)amino]-1-oxa-9-azaspiro[5.5]undecan-9-yl]-(3-fluoro-4-methylphenyl)methanone

[4-[benzyl(cyclopropyl)amino]-1-oxa-9-azaspiro[5.5]undecan-9-yl]-(3-fluoro-4-methylphenyl)methanone (PubChem CID 91908294) has the molecular formula C27H33FN2O2 and a molecular weight of 436.57 g/mol. Its IUPAC name is [4-[benzyl(cyclopropyl)amino]-1-oxa-9-azaspiro[5.5]undecan-9-yl]-(3-fluoro-4-methylphenyl)methanone.

Molecular Properties

Compound Name[4-[benzyl(cyclopropyl)amino]-1-oxa-9-azaspiro[5.5]undecan-9-yl]-(3-fluoro-4-methylphenyl)methanone
PubChem CID91908294
Molecular FormulaC27H33FN2O2
Molecular Weight436.57 g/mol
Exact Mass436.25
IUPAC Name[4-[benzyl(cyclopropyl)amino]-1-oxa-9-azaspiro[5.5]undecan-9-yl]-(3-fluoro-4-methylphenyl)methanone
SMILESCc1ccc(C(=O)N2CCC3(CC2)CC(N(Cc2ccccc2)C2CC2)CCO3)cc1F
InChIInChI=1S/C27H33FN2O2/c1-20-7-8-22(17-25(20)28)26(31)29-14-12-27(13-15-29)18-24(11-16-32-27)30(23-9-10-23)19-21-5-3-2-4-6-21/h2-8,17,23-24H,9-16,18-19H2,1H3
InChIKeyVNVPTBQRVUGOPW-UHFFFAOYSA-N
XLogP4.95
TPSA32.78 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500436.57
LogP ≤ 54.95
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

N-allyl-6-(1-(4-fluorobenzoyl)piperidin-4-yloxy)-N-methylhexan-1-aminium
CID 44306062
N-(6-(1-(4-fluorobenzoyl)piperidin-4-yloxy)hexyl)-N-methylcyclopropanaminium
CID 44306371
1-[4-[Cyclopropyl-[(4-fluorophenyl)methyl]amino]-1-oxa-9-azaspiro[5.5]undecan-9-yl]-2,2-dimethylbutan-1-one
CID 91919185
1-(3-Fluorobenzoyl)-4-[(1-methylpiperidin-4-YL)oxy]piperidine
CID 91916428
9-(2,5-Difluorobenzoyl)-4-methoxy-1-oxa-9-azaspiro[5.5]undecane
CID 91917965
1-{4-[Benzyl(cyclopropyl)amino]-1-oxa-9-azaspiro[5.5]undecan-9-YL}-2-(4-fluorophenyl)ethan-1-one
CID 91908293
{4-[(1-Benzyl-4-piperidyl)oxy]piperidino}(2,6-difluorophenyl)methanone
CID 91916473
4-[(1-Benzylpiperidin-4-YL)oxy]-1-(4-fluorobenzoyl)piperidine
CID 91916474
9-Benzoyl-N-cyclopropyl-N-[(4-fluorophenyl)methyl]-1-oxa-9-azaspiro[5.5]undecan-4-amine
CID 91919146
3-Cyclopentyl-1-{4-[cyclopropyl(4-fluorobenzyl)amino]-1-oxa-9-azaspiro[5.5]undec-9-yl}-1-propanone
CID 91919171
2-Cyclopentyl-1-(4-{cyclopropyl[(4-fluorophenyl)methyl]amino}-1-oxa-9-azaspiro[5.5]undecan-9-YL)ethan-1-one
CID 91919177
9-Cyclohexanecarbonyl-N-cyclopropyl-N-[(4-fluorophenyl)methyl]-1-oxa-9-azaspiro[5.5]undecan-4-amine
CID 91919179

Frequently Asked Questions

What is the IUPAC name of [4-[benzyl(cyclopropyl)amino]-1-oxa-9-azaspiro[5.5]undecan-9-yl]-(3-fluoro-4-methylphenyl)methanone?
The IUPAC name of [4-[benzyl(cyclopropyl)amino]-1-oxa-9-azaspiro[5.5]undecan-9-yl]-(3-fluoro-4-methylphenyl)methanone (CID 91908294) is [4-[benzyl(cyclopropyl)amino]-1-oxa-9-azaspiro[5.5]undecan-9-yl]-(3-fluoro-4-methylphenyl)methanone.
What is the SMILES notation for [4-[benzyl(cyclopropyl)amino]-1-oxa-9-azaspiro[5.5]undecan-9-yl]-(3-fluoro-4-methylphenyl)methanone?
The canonical SMILES for [4-[benzyl(cyclopropyl)amino]-1-oxa-9-azaspiro[5.5]undecan-9-yl]-(3-fluoro-4-methylphenyl)methanone is Cc1ccc(C(=O)N2CCC3(CC2)CC(N(Cc2ccccc2)C2CC2)CCO3)cc1F.
What is the InChIKey of [4-[benzyl(cyclopropyl)amino]-1-oxa-9-azaspiro[5.5]undecan-9-yl]-(3-fluoro-4-methylphenyl)methanone?
The InChIKey is VNVPTBQRVUGOPW-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H33FN2O2/c1-20-7-8-22(17-25(20)28)26(31)29-14-12-27(13-15-29)18-24(11-16-32-27)30(23-9-10-23)19-21-5-3-2-4-6-21/h2-8,17,23-24H,9-16,18-19H2,1H3.
What are the key properties of [4-[benzyl(cyclopropyl)amino]-1-oxa-9-azaspiro[5.5]undecan-9-yl]-(3-fluoro-4-methylphenyl)methanone?
[4-[benzyl(cyclopropyl)amino]-1-oxa-9-azaspiro[5.5]undecan-9-yl]-(3-fluoro-4-methylphenyl)methanone has a molecular weight of 436.57 g/mol, XLogP of 4.95, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[benzyl(cyclopropyl)amino]-1-oxa-9-azaspiro[5.5]undecan-9-yl]-(3-fluoro-4-methylphenyl)methanone is sourced from PubChem (CID 91908294), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).