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

C22H31FN4O3 — CID 91909254

IUPAC4-[cyclopropyl(ethylcarbamoyl)amino]-N-(2-fluorophenyl)-1-oxa-9-azaspiro[5.5]undecane-9-carboxamide
SMILESCCNC(=O)N(C1CC1)C1CCOC2(CCN(C(=O)Nc3ccccc3F)CC2)C1
InChIInChI=1S/C22H31FN4O3/c1-2-24-20(28)27(16-7-8-16)17-9-14-30-22(15-17)10-12-26(13-11-22)21(29)25-19-6-4-3-5-18(19)23/h3-6,16-17H,2,7-15H2,1H3,(H,24,28)(H,25,29)
InChIKeyAYQOJPDPIZEVAO-UHFFFAOYSA-N
MW418.51 g/mol
LogP3.57
Rot. Bonds4

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

4-[cyclopropyl(ethylcarbamoyl)amino]-N-(2-fluorophenyl)-1-oxa-9-azaspiro[5.5]undecane-9-carboxamide (PubChem CID 91909254) has the molecular formula C22H31FN4O3 and a molecular weight of 418.51 g/mol. Its IUPAC name is 4-[cyclopropyl(ethylcarbamoyl)amino]-N-(2-fluorophenyl)-1-oxa-9-azaspiro[5.5]undecane-9-carboxamide.

Molecular Properties

Compound Name4-[cyclopropyl(ethylcarbamoyl)amino]-N-(2-fluorophenyl)-1-oxa-9-azaspiro[5.5]undecane-9-carboxamide
PubChem CID91909254
Molecular FormulaC22H31FN4O3
Molecular Weight418.51 g/mol
Exact Mass418.24
IUPAC Name4-[cyclopropyl(ethylcarbamoyl)amino]-N-(2-fluorophenyl)-1-oxa-9-azaspiro[5.5]undecane-9-carboxamide
SMILESCCNC(=O)N(C1CC1)C1CCOC2(CCN(C(=O)Nc3ccccc3F)CC2)C1
InChIInChI=1S/C22H31FN4O3/c1-2-24-20(28)27(16-7-8-16)17-9-14-30-22(15-17)10-12-26(13-11-22)21(29)25-19-6-4-3-5-18(19)23/h3-6,16-17H,2,7-15H2,1H3,(H,24,28)(H,25,29)
InChIKeyAYQOJPDPIZEVAO-UHFFFAOYSA-N
XLogP3.57
TPSA73.91 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500418.51
LogP ≤ 53.57
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 4-[cyclopropyl(ethylcarbamoyl)amino]-N-(2-fluorophenyl)-1-oxa-9-azaspiro[5.5]undecane-9-carboxamide?
The IUPAC name of 4-[cyclopropyl(ethylcarbamoyl)amino]-N-(2-fluorophenyl)-1-oxa-9-azaspiro[5.5]undecane-9-carboxamide (CID 91909254) is 4-[cyclopropyl(ethylcarbamoyl)amino]-N-(2-fluorophenyl)-1-oxa-9-azaspiro[5.5]undecane-9-carboxamide.
What is the SMILES notation for 4-[cyclopropyl(ethylcarbamoyl)amino]-N-(2-fluorophenyl)-1-oxa-9-azaspiro[5.5]undecane-9-carboxamide?
The canonical SMILES for 4-[cyclopropyl(ethylcarbamoyl)amino]-N-(2-fluorophenyl)-1-oxa-9-azaspiro[5.5]undecane-9-carboxamide is CCNC(=O)N(C1CC1)C1CCOC2(CCN(C(=O)Nc3ccccc3F)CC2)C1.
What is the InChIKey of 4-[cyclopropyl(ethylcarbamoyl)amino]-N-(2-fluorophenyl)-1-oxa-9-azaspiro[5.5]undecane-9-carboxamide?
The InChIKey is AYQOJPDPIZEVAO-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H31FN4O3/c1-2-24-20(28)27(16-7-8-16)17-9-14-30-22(15-17)10-12-26(13-11-22)21(29)25-19-6-4-3-5-18(19)23/h3-6,16-17H,2,7-15H2,1H3,(H,24,28)(H,25,29).
What are the key properties of 4-[cyclopropyl(ethylcarbamoyl)amino]-N-(2-fluorophenyl)-1-oxa-9-azaspiro[5.5]undecane-9-carboxamide?
4-[cyclopropyl(ethylcarbamoyl)amino]-N-(2-fluorophenyl)-1-oxa-9-azaspiro[5.5]undecane-9-carboxamide has a molecular weight of 418.51 g/mol, XLogP of 3.57, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[cyclopropyl(ethylcarbamoyl)amino]-N-(2-fluorophenyl)-1-oxa-9-azaspiro[5.5]undecane-9-carboxamide is sourced from PubChem (CID 91909254), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).