N-[[(2S,5R)-7-[(5-fluoro-2-methylphenyl)methyl]-1,10-dioxa-7-azaspiro[4.6]undecan-2-yl]methyl]-1,2-oxazole-5-carboxamide

C21H26FN3O4 — CID 124800817

IUPACN-[[(2S,5R)-7-[(5-fluoro-2-methylphenyl)methyl]-1,10-dioxa-7-azaspiro[4.6]undecan-2-yl]methyl]-1,2-oxazole-5-carboxamide
SMILESCc1ccc(F)cc1CN1CCOC[C@@]2(CC[C@@H](CNC(=O)c3ccno3)O2)C1
InChIInChI=1S/C21H26FN3O4/c1-15-2-3-17(22)10-16(15)12-25-8-9-27-14-21(13-25)6-4-18(28-21)11-23-20(26)19-5-7-24-29-19/h2-3,5,7,10,18H,4,6,8-9,11-14H2,1H3,(H,23,26)/t18-,21+/m0/s1
InChIKeyVLKKBINTKJKUJM-GHTZIAJQSA-N
MW403.45 g/mol
LogP2.30
Rot. Bonds5

About N-[[(2S,5R)-7-[(5-fluoro-2-methylphenyl)methyl]-1,10-dioxa-7-azaspiro[4.6]undecan-2-yl]methyl]-1,2-oxazole-5-carboxamide

N-[[(2S,5R)-7-[(5-fluoro-2-methylphenyl)methyl]-1,10-dioxa-7-azaspiro[4.6]undecan-2-yl]methyl]-1,2-oxazole-5-carboxamide (PubChem CID 124800817) has the molecular formula C21H26FN3O4 and a molecular weight of 403.45 g/mol. Its IUPAC name is N-[[(2S,5R)-7-[(5-fluoro-2-methylphenyl)methyl]-1,10-dioxa-7-azaspiro[4.6]undecan-2-yl]methyl]-1,2-oxazole-5-carboxamide.

Molecular Properties

Compound NameN-[[(2S,5R)-7-[(5-fluoro-2-methylphenyl)methyl]-1,10-dioxa-7-azaspiro[4.6]undecan-2-yl]methyl]-1,2-oxazole-5-carboxamide
PubChem CID124800817
Molecular FormulaC21H26FN3O4
Molecular Weight403.45 g/mol
Exact Mass403.19
IUPAC NameN-[[(2S,5R)-7-[(5-fluoro-2-methylphenyl)methyl]-1,10-dioxa-7-azaspiro[4.6]undecan-2-yl]methyl]-1,2-oxazole-5-carboxamide
SMILESCc1ccc(F)cc1CN1CCOC[C@@]2(CC[C@@H](CNC(=O)c3ccno3)O2)C1
InChIInChI=1S/C21H26FN3O4/c1-15-2-3-17(22)10-16(15)12-25-8-9-27-14-21(13-25)6-4-18(28-21)11-23-20(26)19-5-7-24-29-19/h2-3,5,7,10,18H,4,6,8-9,11-14H2,1H3,(H,23,26)/t18-,21+/m0/s1
InChIKeyVLKKBINTKJKUJM-GHTZIAJQSA-N
XLogP2.30
TPSA76.83 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500403.45
LogP ≤ 52.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze N-[[(2S,5R)-7-[(5-fluoro-2-methylphenyl)methyl]-1,10-dioxa-7-azaspiro[4.6]undecan-2-yl]methyl]-1,2-oxazole-5-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of N-[[(2S,5R)-7-[(5-fluoro-2-methylphenyl)methyl]-1,10-dioxa-7-azaspiro[4.6]undecan-2-yl]methyl]-1,2-oxazole-5-carboxamide?
The IUPAC name of N-[[(2S,5R)-7-[(5-fluoro-2-methylphenyl)methyl]-1,10-dioxa-7-azaspiro[4.6]undecan-2-yl]methyl]-1,2-oxazole-5-carboxamide (CID 124800817) is N-[[(2S,5R)-7-[(5-fluoro-2-methylphenyl)methyl]-1,10-dioxa-7-azaspiro[4.6]undecan-2-yl]methyl]-1,2-oxazole-5-carboxamide.
What is the SMILES notation for N-[[(2S,5R)-7-[(5-fluoro-2-methylphenyl)methyl]-1,10-dioxa-7-azaspiro[4.6]undecan-2-yl]methyl]-1,2-oxazole-5-carboxamide?
The canonical SMILES for N-[[(2S,5R)-7-[(5-fluoro-2-methylphenyl)methyl]-1,10-dioxa-7-azaspiro[4.6]undecan-2-yl]methyl]-1,2-oxazole-5-carboxamide is Cc1ccc(F)cc1CN1CCOC[C@@]2(CC[C@@H](CNC(=O)c3ccno3)O2)C1.
What is the InChIKey of N-[[(2S,5R)-7-[(5-fluoro-2-methylphenyl)methyl]-1,10-dioxa-7-azaspiro[4.6]undecan-2-yl]methyl]-1,2-oxazole-5-carboxamide?
The InChIKey is VLKKBINTKJKUJM-GHTZIAJQSA-N. The full InChI is InChI=1S/C21H26FN3O4/c1-15-2-3-17(22)10-16(15)12-25-8-9-27-14-21(13-25)6-4-18(28-21)11-23-20(26)19-5-7-24-29-19/h2-3,5,7,10,18H,4,6,8-9,11-14H2,1H3,(H,23,26)/t18-,21+/m0/s1.
What are the key properties of N-[[(2S,5R)-7-[(5-fluoro-2-methylphenyl)methyl]-1,10-dioxa-7-azaspiro[4.6]undecan-2-yl]methyl]-1,2-oxazole-5-carboxamide?
N-[[(2S,5R)-7-[(5-fluoro-2-methylphenyl)methyl]-1,10-dioxa-7-azaspiro[4.6]undecan-2-yl]methyl]-1,2-oxazole-5-carboxamide has a molecular weight of 403.45 g/mol, XLogP of 2.30, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[(2S,5R)-7-[(5-fluoro-2-methylphenyl)methyl]-1,10-dioxa-7-azaspiro[4.6]undecan-2-yl]methyl]-1,2-oxazole-5-carboxamide is sourced from PubChem (CID 124800817), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).