4-[benzyl(methyl)amino]-N-[(4-fluorophenyl)methyl]-1-oxa-9-azaspiro[5.5]undecane-9-carboxamide

C25H32FN3O2 — CID 91908259

IUPAC4-[benzyl(methyl)amino]-N-[(4-fluorophenyl)methyl]-1-oxa-9-azaspiro[5.5]undecane-9-carboxamide
SMILESCN(Cc1ccccc1)C1CCOC2(CCN(C(=O)NCc3ccc(F)cc3)CC2)C1
InChIInChI=1S/C25H32FN3O2/c1-28(19-21-5-3-2-4-6-21)23-11-16-31-25(17-23)12-14-29(15-13-25)24(30)27-18-20-7-9-22(26)10-8-20/h2-10,23H,11-19H2,1H3,(H,27,30)
InChIKeyAELOUPFQIOGOFM-UHFFFAOYSA-N
MW425.55 g/mol
LogP4.18
Rot. Bonds5

About 4-[benzyl(methyl)amino]-N-[(4-fluorophenyl)methyl]-1-oxa-9-azaspiro[5.5]undecane-9-carboxamide

4-[benzyl(methyl)amino]-N-[(4-fluorophenyl)methyl]-1-oxa-9-azaspiro[5.5]undecane-9-carboxamide (PubChem CID 91908259) has the molecular formula C25H32FN3O2 and a molecular weight of 425.55 g/mol. Its IUPAC name is 4-[benzyl(methyl)amino]-N-[(4-fluorophenyl)methyl]-1-oxa-9-azaspiro[5.5]undecane-9-carboxamide.

Molecular Properties

Compound Name4-[benzyl(methyl)amino]-N-[(4-fluorophenyl)methyl]-1-oxa-9-azaspiro[5.5]undecane-9-carboxamide
PubChem CID91908259
Molecular FormulaC25H32FN3O2
Molecular Weight425.55 g/mol
Exact Mass425.25
IUPAC Name4-[benzyl(methyl)amino]-N-[(4-fluorophenyl)methyl]-1-oxa-9-azaspiro[5.5]undecane-9-carboxamide
SMILESCN(Cc1ccccc1)C1CCOC2(CCN(C(=O)NCc3ccc(F)cc3)CC2)C1
InChIInChI=1S/C25H32FN3O2/c1-28(19-21-5-3-2-4-6-21)23-11-16-31-25(17-23)12-14-29(15-13-25)24(30)27-18-20-7-9-22(26)10-8-20/h2-10,23H,11-19H2,1H3,(H,27,30)
InChIKeyAELOUPFQIOGOFM-UHFFFAOYSA-N
XLogP4.18
TPSA44.81 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500425.55
LogP ≤ 54.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

1-[(4-Fluorophenyl)methyl]-1-(1-methylpiperidin-4-yl)-3-[[4-(propan-2-yloxymethyl)phenyl]methyl]urea
CID 156782369
N-cyclopentyl-4-[cyclopropyl(4-fluorobenzyl)amino]-1-oxa-9-azaspiro[5.5]undecane-9-carboxamide
CID 91919148
1-(4-{Cyclopropyl[(4-fluorophenyl)methyl]amino}-1-oxa-9-azaspiro[5.5]undecan-9-YL)-2-ethylbutan-1-one
CID 91919181
US20240010639, Example 16
CID 171034316
(3R*,4R*)-N-(2-fluorobenzyl)-4-hydroxy-3-methyl-4-(tetrahydro-2H-pyran-4-yl)-1-piperidinecarboxamide
CID 72846157
N-(4-fluorobenzyl)-4-methoxy-1-oxa-9-azaspiro[5.5]undecane-9-carboxamide
CID 91907686
4-(2-Ethoxyethoxy)-N-[(4-fluorophenyl)methyl]piperidine-1-carboxamide
CID 91907793
1-{4-[Cyclopropyl(4-fluorobenzyl)amino]-1-oxa-9-azaspiro[5.5]undec-9-yl}-1-butanone
CID 91908297
4-(N-Cyclopropylacetamido)-N-[(4-fluorophenyl)methyl]-1-oxa-9-azaspiro[5.5]undecane-9-carboxamide
CID 91909245
1-Cyclopropyl-3-ethyl-1-{9-[2-(3-fluorophenyl)acetyl]-1-oxa-9-azaspiro[5.5]undecan-4-YL}urea
CID 91909264
4-{1-Cyclopropyl[(propan-2-YL)carbamoyl]amino}-N-[(4-fluorophenyl)methyl]-1-oxa-9-azaspiro[5.5]undecane-9-carboxamide
CID 91909286
1-[1-[(3-Fluorophenyl)methyl]piperidin-4-yl]-1-(oxan-4-yl)-3-(2-phenylethyl)urea
CID 91916290

Frequently Asked Questions

What is the IUPAC name of 4-[benzyl(methyl)amino]-N-[(4-fluorophenyl)methyl]-1-oxa-9-azaspiro[5.5]undecane-9-carboxamide?
The IUPAC name of 4-[benzyl(methyl)amino]-N-[(4-fluorophenyl)methyl]-1-oxa-9-azaspiro[5.5]undecane-9-carboxamide (CID 91908259) is 4-[benzyl(methyl)amino]-N-[(4-fluorophenyl)methyl]-1-oxa-9-azaspiro[5.5]undecane-9-carboxamide.
What is the SMILES notation for 4-[benzyl(methyl)amino]-N-[(4-fluorophenyl)methyl]-1-oxa-9-azaspiro[5.5]undecane-9-carboxamide?
The canonical SMILES for 4-[benzyl(methyl)amino]-N-[(4-fluorophenyl)methyl]-1-oxa-9-azaspiro[5.5]undecane-9-carboxamide is CN(Cc1ccccc1)C1CCOC2(CCN(C(=O)NCc3ccc(F)cc3)CC2)C1.
What is the InChIKey of 4-[benzyl(methyl)amino]-N-[(4-fluorophenyl)methyl]-1-oxa-9-azaspiro[5.5]undecane-9-carboxamide?
The InChIKey is AELOUPFQIOGOFM-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H32FN3O2/c1-28(19-21-5-3-2-4-6-21)23-11-16-31-25(17-23)12-14-29(15-13-25)24(30)27-18-20-7-9-22(26)10-8-20/h2-10,23H,11-19H2,1H3,(H,27,30).
What are the key properties of 4-[benzyl(methyl)amino]-N-[(4-fluorophenyl)methyl]-1-oxa-9-azaspiro[5.5]undecane-9-carboxamide?
4-[benzyl(methyl)amino]-N-[(4-fluorophenyl)methyl]-1-oxa-9-azaspiro[5.5]undecane-9-carboxamide has a molecular weight of 425.55 g/mol, XLogP of 4.18, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[benzyl(methyl)amino]-N-[(4-fluorophenyl)methyl]-1-oxa-9-azaspiro[5.5]undecane-9-carboxamide is sourced from PubChem (CID 91908259), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).