4-[cyclopropyl(propan-2-ylcarbamoyl)amino]-N-[(4-fluorophenyl)methyl]-1-oxa-9-azaspiro[5.5]undecane-9-carboxamide

C24H35FN4O3 — CID 91909286

IUPAC4-[cyclopropyl(propan-2-ylcarbamoyl)amino]-N-[(4-fluorophenyl)methyl]-1-oxa-9-azaspiro[5.5]undecane-9-carboxamide
SMILESCC(C)NC(=O)N(C1CC1)C1CCOC2(CCN(C(=O)NCc3ccc(F)cc3)CC2)C1
InChIInChI=1S/C24H35FN4O3/c1-17(2)27-23(31)29(20-7-8-20)21-9-14-32-24(15-21)10-12-28(13-11-24)22(30)26-16-18-3-5-19(25)6-4-18/h3-6,17,20-21H,7-16H2,1-2H3,(H,26,30)(H,27,31)
InChIKeyNXZIQBRXMQOGSE-UHFFFAOYSA-N
MW446.57 g/mol
LogP3.63
Rot. Bonds5

About 4-[cyclopropyl(propan-2-ylcarbamoyl)amino]-N-[(4-fluorophenyl)methyl]-1-oxa-9-azaspiro[5.5]undecane-9-carboxamide

4-[cyclopropyl(propan-2-ylcarbamoyl)amino]-N-[(4-fluorophenyl)methyl]-1-oxa-9-azaspiro[5.5]undecane-9-carboxamide (PubChem CID 91909286) has the molecular formula C24H35FN4O3 and a molecular weight of 446.57 g/mol. Its IUPAC name is 4-[cyclopropyl(propan-2-ylcarbamoyl)amino]-N-[(4-fluorophenyl)methyl]-1-oxa-9-azaspiro[5.5]undecane-9-carboxamide.

Molecular Properties

Compound Name4-[cyclopropyl(propan-2-ylcarbamoyl)amino]-N-[(4-fluorophenyl)methyl]-1-oxa-9-azaspiro[5.5]undecane-9-carboxamide
PubChem CID91909286
Molecular FormulaC24H35FN4O3
Molecular Weight446.57 g/mol
Exact Mass446.27
IUPAC Name4-[cyclopropyl(propan-2-ylcarbamoyl)amino]-N-[(4-fluorophenyl)methyl]-1-oxa-9-azaspiro[5.5]undecane-9-carboxamide
SMILESCC(C)NC(=O)N(C1CC1)C1CCOC2(CCN(C(=O)NCc3ccc(F)cc3)CC2)C1
InChIInChI=1S/C24H35FN4O3/c1-17(2)27-23(31)29(20-7-8-20)21-9-14-32-24(15-21)10-12-28(13-11-24)22(30)26-16-18-3-5-19(25)6-4-18/h3-6,17,20-21H,7-16H2,1-2H3,(H,26,30)(H,27,31)
InChIKeyNXZIQBRXMQOGSE-UHFFFAOYSA-N
XLogP3.63
TPSA73.91 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500446.57
LogP ≤ 53.63
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

1-[4-[Cyclopropyl-[(4-fluorophenyl)methyl]amino]-1-oxa-9-azaspiro[5.5]undecan-9-yl]-2,2-dimethylbutan-1-one
CID 91919185
4-[1-Cyclopropyl(ethylcarbamoyl)amino]-N-(2-fluorophenyl)-1-oxa-9-azaspiro[5.5]undecane-9-carboxamide
CID 91909254
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
4-methoxy-N-phenethyl-1-oxa-9-azaspiro[5.5]undecane-9-carboxamide
CID 91907692
US20240010639, Example 16
CID 171034316
1-[1-(3,4-Difluorophenyl)ethyl]-3-[2-(4-methoxypiperidin-1-yl)ethyl]urea
CID 71923833
(3R*,4R*)-N-(2-fluorobenzyl)-4-hydroxy-3-methyl-4-(tetrahydro-2H-pyran-4-yl)-1-piperidinecarboxamide
CID 72846157
3-cyclopropyl-N-[(3-fluoro-4-methylphenyl)methyl]morpholine-4-carboxamide
CID 84590244
N-(4-fluorobenzyl)-4-methoxy-1-oxa-9-azaspiro[5.5]undecane-9-carboxamide
CID 91907686
4-[Benzyl(methyl)amino]-N-[(4-fluorophenyl)methyl]-1-oxa-9-azaspiro[5.5]undecane-9-carboxamide
CID 91908259
1-(4-{Cyclopropyl[(4-fluorophenyl)methyl]amino}-1-oxa-9-azaspiro[5.5]undecan-9-YL)-2-ethoxyethan-1-one
CID 91908296

Frequently Asked Questions

What is the IUPAC name of 4-[cyclopropyl(propan-2-ylcarbamoyl)amino]-N-[(4-fluorophenyl)methyl]-1-oxa-9-azaspiro[5.5]undecane-9-carboxamide?
The IUPAC name of 4-[cyclopropyl(propan-2-ylcarbamoyl)amino]-N-[(4-fluorophenyl)methyl]-1-oxa-9-azaspiro[5.5]undecane-9-carboxamide (CID 91909286) is 4-[cyclopropyl(propan-2-ylcarbamoyl)amino]-N-[(4-fluorophenyl)methyl]-1-oxa-9-azaspiro[5.5]undecane-9-carboxamide.
What is the SMILES notation for 4-[cyclopropyl(propan-2-ylcarbamoyl)amino]-N-[(4-fluorophenyl)methyl]-1-oxa-9-azaspiro[5.5]undecane-9-carboxamide?
The canonical SMILES for 4-[cyclopropyl(propan-2-ylcarbamoyl)amino]-N-[(4-fluorophenyl)methyl]-1-oxa-9-azaspiro[5.5]undecane-9-carboxamide is CC(C)NC(=O)N(C1CC1)C1CCOC2(CCN(C(=O)NCc3ccc(F)cc3)CC2)C1.
What is the InChIKey of 4-[cyclopropyl(propan-2-ylcarbamoyl)amino]-N-[(4-fluorophenyl)methyl]-1-oxa-9-azaspiro[5.5]undecane-9-carboxamide?
The InChIKey is NXZIQBRXMQOGSE-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H35FN4O3/c1-17(2)27-23(31)29(20-7-8-20)21-9-14-32-24(15-21)10-12-28(13-11-24)22(30)26-16-18-3-5-19(25)6-4-18/h3-6,17,20-21H,7-16H2,1-2H3,(H,26,30)(H,27,31).
What are the key properties of 4-[cyclopropyl(propan-2-ylcarbamoyl)amino]-N-[(4-fluorophenyl)methyl]-1-oxa-9-azaspiro[5.5]undecane-9-carboxamide?
4-[cyclopropyl(propan-2-ylcarbamoyl)amino]-N-[(4-fluorophenyl)methyl]-1-oxa-9-azaspiro[5.5]undecane-9-carboxamide has a molecular weight of 446.57 g/mol, XLogP of 3.63, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[cyclopropyl(propan-2-ylcarbamoyl)amino]-N-[(4-fluorophenyl)methyl]-1-oxa-9-azaspiro[5.5]undecane-9-carboxamide is sourced from PubChem (CID 91909286), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).