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

C22H30FN3O3 — CID 91909245

IUPAC4-[acetyl(cyclopropyl)amino]-N-[(4-fluorophenyl)methyl]-1-oxa-9-azaspiro[5.5]undecane-9-carboxamide
SMILESCC(=O)N(C1CC1)C1CCOC2(CCN(C(=O)NCc3ccc(F)cc3)CC2)C1
InChIInChI=1S/C22H30FN3O3/c1-16(27)26(19-6-7-19)20-8-13-29-22(14-20)9-11-25(12-10-22)21(28)24-15-17-2-4-18(23)5-3-17/h2-5,19-20H,6-15H2,1H3,(H,24,28)
InChIKeyUZCJPCWBSQCYNH-UHFFFAOYSA-N
MW403.50 g/mol
LogP3.06
Rot. Bonds4

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

4-[acetyl(cyclopropyl)amino]-N-[(4-fluorophenyl)methyl]-1-oxa-9-azaspiro[5.5]undecane-9-carboxamide (PubChem CID 91909245) has the molecular formula C22H30FN3O3 and a molecular weight of 403.50 g/mol. Its IUPAC name is 4-[acetyl(cyclopropyl)amino]-N-[(4-fluorophenyl)methyl]-1-oxa-9-azaspiro[5.5]undecane-9-carboxamide.

Molecular Properties

Compound Name4-[acetyl(cyclopropyl)amino]-N-[(4-fluorophenyl)methyl]-1-oxa-9-azaspiro[5.5]undecane-9-carboxamide
PubChem CID91909245
Molecular FormulaC22H30FN3O3
Molecular Weight403.50 g/mol
Exact Mass403.23
IUPAC Name4-[acetyl(cyclopropyl)amino]-N-[(4-fluorophenyl)methyl]-1-oxa-9-azaspiro[5.5]undecane-9-carboxamide
SMILESCC(=O)N(C1CC1)C1CCOC2(CCN(C(=O)NCc3ccc(F)cc3)CC2)C1
InChIInChI=1S/C22H30FN3O3/c1-16(27)26(19-6-7-19)20-8-13-29-22(14-20)9-11-25(12-10-22)21(28)24-15-17-2-4-18(23)5-3-17/h2-5,19-20H,6-15H2,1H3,(H,24,28)
InChIKeyUZCJPCWBSQCYNH-UHFFFAOYSA-N
XLogP3.06
TPSA61.88 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500403.50
LogP ≤ 53.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 4-[acetyl(cyclopropyl)amino]-N-[(4-fluorophenyl)methyl]-1-oxa-9-azaspiro[5.5]undecane-9-carboxamide?
The IUPAC name of 4-[acetyl(cyclopropyl)amino]-N-[(4-fluorophenyl)methyl]-1-oxa-9-azaspiro[5.5]undecane-9-carboxamide (CID 91909245) is 4-[acetyl(cyclopropyl)amino]-N-[(4-fluorophenyl)methyl]-1-oxa-9-azaspiro[5.5]undecane-9-carboxamide.
What is the SMILES notation for 4-[acetyl(cyclopropyl)amino]-N-[(4-fluorophenyl)methyl]-1-oxa-9-azaspiro[5.5]undecane-9-carboxamide?
The canonical SMILES for 4-[acetyl(cyclopropyl)amino]-N-[(4-fluorophenyl)methyl]-1-oxa-9-azaspiro[5.5]undecane-9-carboxamide is CC(=O)N(C1CC1)C1CCOC2(CCN(C(=O)NCc3ccc(F)cc3)CC2)C1.
What is the InChIKey of 4-[acetyl(cyclopropyl)amino]-N-[(4-fluorophenyl)methyl]-1-oxa-9-azaspiro[5.5]undecane-9-carboxamide?
The InChIKey is UZCJPCWBSQCYNH-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H30FN3O3/c1-16(27)26(19-6-7-19)20-8-13-29-22(14-20)9-11-25(12-10-22)21(28)24-15-17-2-4-18(23)5-3-17/h2-5,19-20H,6-15H2,1H3,(H,24,28).
What are the key properties of 4-[acetyl(cyclopropyl)amino]-N-[(4-fluorophenyl)methyl]-1-oxa-9-azaspiro[5.5]undecane-9-carboxamide?
4-[acetyl(cyclopropyl)amino]-N-[(4-fluorophenyl)methyl]-1-oxa-9-azaspiro[5.5]undecane-9-carboxamide has a molecular weight of 403.50 g/mol, XLogP of 3.06, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[acetyl(cyclopropyl)amino]-N-[(4-fluorophenyl)methyl]-1-oxa-9-azaspiro[5.5]undecane-9-carboxamide is sourced from PubChem (CID 91909245), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).