N-[(S)-cyclopropyl-(4-fluorophenyl)methyl]-1,4-dioxa-7-azaspiro[4.4]nonane-7-carboxamide

C17H21FN2O3 — CID 96520337

IUPACN-[(S)-cyclopropyl-(4-fluorophenyl)methyl]-1,4-dioxa-7-azaspiro[4.4]nonane-7-carboxamide
SMILESO=C(N[C@H](c1ccc(F)cc1)C1CC1)N1CCC2(C1)OCCO2
InChIInChI=1S/C17H21FN2O3/c18-14-5-3-13(4-6-14)15(12-1-2-12)19-16(21)20-8-7-17(11-20)22-9-10-23-17/h3-6,12,15H,1-2,7-11H2,(H,19,21)/t15-/m0/s1
InChIKeyLKEXXPBSFYRGNS-HNNXBMFYSA-N
MW320.36 g/mol
LogP2.44
Rot. Bonds3

About N-[(S)-cyclopropyl-(4-fluorophenyl)methyl]-1,4-dioxa-7-azaspiro[4.4]nonane-7-carboxamide

N-[(S)-cyclopropyl-(4-fluorophenyl)methyl]-1,4-dioxa-7-azaspiro[4.4]nonane-7-carboxamide (PubChem CID 96520337) has the molecular formula C17H21FN2O3 and a molecular weight of 320.36 g/mol. Its IUPAC name is N-[(S)-cyclopropyl-(4-fluorophenyl)methyl]-1,4-dioxa-7-azaspiro[4.4]nonane-7-carboxamide.

Molecular Properties

Compound NameN-[(S)-cyclopropyl-(4-fluorophenyl)methyl]-1,4-dioxa-7-azaspiro[4.4]nonane-7-carboxamide
PubChem CID96520337
Molecular FormulaC17H21FN2O3
Molecular Weight320.36 g/mol
Exact Mass320.15
IUPAC NameN-[(S)-cyclopropyl-(4-fluorophenyl)methyl]-1,4-dioxa-7-azaspiro[4.4]nonane-7-carboxamide
SMILESO=C(N[C@H](c1ccc(F)cc1)C1CC1)N1CCC2(C1)OCCO2
InChIInChI=1S/C17H21FN2O3/c18-14-5-3-13(4-6-14)15(12-1-2-12)19-16(21)20-8-7-17(11-20)22-9-10-23-17/h3-6,12,15H,1-2,7-11H2,(H,19,21)/t15-/m0/s1
InChIKeyLKEXXPBSFYRGNS-HNNXBMFYSA-N
XLogP2.44
TPSA50.80 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500320.36
LogP ≤ 52.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of N-[(S)-cyclopropyl-(4-fluorophenyl)methyl]-1,4-dioxa-7-azaspiro[4.4]nonane-7-carboxamide?
The IUPAC name of N-[(S)-cyclopropyl-(4-fluorophenyl)methyl]-1,4-dioxa-7-azaspiro[4.4]nonane-7-carboxamide (CID 96520337) is N-[(S)-cyclopropyl-(4-fluorophenyl)methyl]-1,4-dioxa-7-azaspiro[4.4]nonane-7-carboxamide.
What is the SMILES notation for N-[(S)-cyclopropyl-(4-fluorophenyl)methyl]-1,4-dioxa-7-azaspiro[4.4]nonane-7-carboxamide?
The canonical SMILES for N-[(S)-cyclopropyl-(4-fluorophenyl)methyl]-1,4-dioxa-7-azaspiro[4.4]nonane-7-carboxamide is O=C(N[C@H](c1ccc(F)cc1)C1CC1)N1CCC2(C1)OCCO2.
What is the InChIKey of N-[(S)-cyclopropyl-(4-fluorophenyl)methyl]-1,4-dioxa-7-azaspiro[4.4]nonane-7-carboxamide?
The InChIKey is LKEXXPBSFYRGNS-HNNXBMFYSA-N. The full InChI is InChI=1S/C17H21FN2O3/c18-14-5-3-13(4-6-14)15(12-1-2-12)19-16(21)20-8-7-17(11-20)22-9-10-23-17/h3-6,12,15H,1-2,7-11H2,(H,19,21)/t15-/m0/s1.
What are the key properties of N-[(S)-cyclopropyl-(4-fluorophenyl)methyl]-1,4-dioxa-7-azaspiro[4.4]nonane-7-carboxamide?
N-[(S)-cyclopropyl-(4-fluorophenyl)methyl]-1,4-dioxa-7-azaspiro[4.4]nonane-7-carboxamide has a molecular weight of 320.36 g/mol, XLogP of 2.44, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(S)-cyclopropyl-(4-fluorophenyl)methyl]-1,4-dioxa-7-azaspiro[4.4]nonane-7-carboxamide is sourced from PubChem (CID 96520337), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).