4-[cyclopropyl-[(4-fluorophenyl)methyl]amino]-N-(3-ethoxypropyl)-1-oxa-9-azaspiro[5.5]undecane-9-carboxamide

C25H38FN3O3 — CID 91919149

IUPAC4-[cyclopropyl-[(4-fluorophenyl)methyl]amino]-N-(3-ethoxypropyl)-1-oxa-9-azaspiro[5.5]undecane-9-carboxamide
SMILESCCOCCCNC(=O)N1CCC2(CC1)CC(N(Cc1ccc(F)cc1)C1CC1)CCO2
InChIInChI=1S/C25H38FN3O3/c1-2-31-16-3-13-27-24(30)28-14-11-25(12-15-28)18-23(10-17-32-25)29(22-8-9-22)19-20-4-6-21(26)7-5-20/h4-7,22-23H,2-3,8-19H2,1H3,(H,27,30)
InChIKeyKOFQEDHRCNABPE-UHFFFAOYSA-N
MW447.60 g/mol
LogP3.94
Rot. Bonds9

About 4-[cyclopropyl-[(4-fluorophenyl)methyl]amino]-N-(3-ethoxypropyl)-1-oxa-9-azaspiro[5.5]undecane-9-carboxamide

4-[cyclopropyl-[(4-fluorophenyl)methyl]amino]-N-(3-ethoxypropyl)-1-oxa-9-azaspiro[5.5]undecane-9-carboxamide (PubChem CID 91919149) has the molecular formula C25H38FN3O3 and a molecular weight of 447.60 g/mol. Its IUPAC name is 4-[cyclopropyl-[(4-fluorophenyl)methyl]amino]-N-(3-ethoxypropyl)-1-oxa-9-azaspiro[5.5]undecane-9-carboxamide.

Molecular Properties

Compound Name4-[cyclopropyl-[(4-fluorophenyl)methyl]amino]-N-(3-ethoxypropyl)-1-oxa-9-azaspiro[5.5]undecane-9-carboxamide
PubChem CID91919149
Molecular FormulaC25H38FN3O3
Molecular Weight447.60 g/mol
Exact Mass447.29
IUPAC Name4-[cyclopropyl-[(4-fluorophenyl)methyl]amino]-N-(3-ethoxypropyl)-1-oxa-9-azaspiro[5.5]undecane-9-carboxamide
SMILESCCOCCCNC(=O)N1CCC2(CC1)CC(N(Cc1ccc(F)cc1)C1CC1)CCO2
InChIInChI=1S/C25H38FN3O3/c1-2-31-16-3-13-27-24(30)28-14-11-25(12-15-28)18-23(10-17-32-25)29(22-8-9-22)19-20-4-6-21(26)7-5-20/h4-7,22-23H,2-3,8-19H2,1H3,(H,27,30)
InChIKeyKOFQEDHRCNABPE-UHFFFAOYSA-N
XLogP3.94
TPSA54.04 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500447.60
LogP ≤ 53.94
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

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Frequently Asked Questions

What is the IUPAC name of 4-[cyclopropyl-[(4-fluorophenyl)methyl]amino]-N-(3-ethoxypropyl)-1-oxa-9-azaspiro[5.5]undecane-9-carboxamide?
The IUPAC name of 4-[cyclopropyl-[(4-fluorophenyl)methyl]amino]-N-(3-ethoxypropyl)-1-oxa-9-azaspiro[5.5]undecane-9-carboxamide (CID 91919149) is 4-[cyclopropyl-[(4-fluorophenyl)methyl]amino]-N-(3-ethoxypropyl)-1-oxa-9-azaspiro[5.5]undecane-9-carboxamide.
What is the SMILES notation for 4-[cyclopropyl-[(4-fluorophenyl)methyl]amino]-N-(3-ethoxypropyl)-1-oxa-9-azaspiro[5.5]undecane-9-carboxamide?
The canonical SMILES for 4-[cyclopropyl-[(4-fluorophenyl)methyl]amino]-N-(3-ethoxypropyl)-1-oxa-9-azaspiro[5.5]undecane-9-carboxamide is CCOCCCNC(=O)N1CCC2(CC1)CC(N(Cc1ccc(F)cc1)C1CC1)CCO2.
What is the InChIKey of 4-[cyclopropyl-[(4-fluorophenyl)methyl]amino]-N-(3-ethoxypropyl)-1-oxa-9-azaspiro[5.5]undecane-9-carboxamide?
The InChIKey is KOFQEDHRCNABPE-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H38FN3O3/c1-2-31-16-3-13-27-24(30)28-14-11-25(12-15-28)18-23(10-17-32-25)29(22-8-9-22)19-20-4-6-21(26)7-5-20/h4-7,22-23H,2-3,8-19H2,1H3,(H,27,30).
What are the key properties of 4-[cyclopropyl-[(4-fluorophenyl)methyl]amino]-N-(3-ethoxypropyl)-1-oxa-9-azaspiro[5.5]undecane-9-carboxamide?
4-[cyclopropyl-[(4-fluorophenyl)methyl]amino]-N-(3-ethoxypropyl)-1-oxa-9-azaspiro[5.5]undecane-9-carboxamide has a molecular weight of 447.60 g/mol, XLogP of 3.94, 9 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[cyclopropyl-[(4-fluorophenyl)methyl]amino]-N-(3-ethoxypropyl)-1-oxa-9-azaspiro[5.5]undecane-9-carboxamide is sourced from PubChem (CID 91919149), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).