N-[4-[[(5S)-3-bicyclo[3.1.0]hexanyl]oxy]-3-fluoro-5-methylphenyl]-2-(3,3-diethylazetidin-1-yl)-5-(methoxymethyl)-1,3-oxazole-4-carboxamide

C26H34FN3O4 — CID 171579625

IUPACN-[4-[[(5S)-3-bicyclo[3.1.0]hexanyl]oxy]-3-fluoro-5-methylphenyl]-2-(3,3-diethylazetidin-1-yl)-5-(methoxymethyl)-1,3-oxazole-4-carboxamide
SMILESCCC1(CC)CN(c2nc(C(=O)Nc3cc(C)c(OC4CC5C[C@H]5C4)c(F)c3)c(COC)o2)C1
InChIInChI=1S/C26H34FN3O4/c1-5-26(6-2)13-30(14-26)25-29-22(21(34-25)12-32-4)24(31)28-18-7-15(3)23(20(27)11-18)33-19-9-16-8-17(16)10-19/h7,11,16-17,19H,5-6,8-10,12-14H2,1-4H3,(H,28,31)/t16-,17?,19?/m0/s1
InChIKeyXRMQFBICWZSTRM-MUYFXNHWSA-N
MW471.57 g/mol
LogP5.32
Rot. Bonds9

About N-[4-[[(5S)-3-bicyclo[3.1.0]hexanyl]oxy]-3-fluoro-5-methylphenyl]-2-(3,3-diethylazetidin-1-yl)-5-(methoxymethyl)-1,3-oxazole-4-carboxamide

N-[4-[[(5S)-3-bicyclo[3.1.0]hexanyl]oxy]-3-fluoro-5-methylphenyl]-2-(3,3-diethylazetidin-1-yl)-5-(methoxymethyl)-1,3-oxazole-4-carboxamide (PubChem CID 171579625) has the molecular formula C26H34FN3O4 and a molecular weight of 471.57 g/mol. Its IUPAC name is N-[4-[[(5S)-3-bicyclo[3.1.0]hexanyl]oxy]-3-fluoro-5-methylphenyl]-2-(3,3-diethylazetidin-1-yl)-5-(methoxymethyl)-1,3-oxazole-4-carboxamide.

Molecular Properties

Compound NameN-[4-[[(5S)-3-bicyclo[3.1.0]hexanyl]oxy]-3-fluoro-5-methylphenyl]-2-(3,3-diethylazetidin-1-yl)-5-(methoxymethyl)-1,3-oxazole-4-carboxamide
PubChem CID171579625
Molecular FormulaC26H34FN3O4
Molecular Weight471.57 g/mol
Exact Mass471.25
IUPAC NameN-[4-[[(5S)-3-bicyclo[3.1.0]hexanyl]oxy]-3-fluoro-5-methylphenyl]-2-(3,3-diethylazetidin-1-yl)-5-(methoxymethyl)-1,3-oxazole-4-carboxamide
SMILESCCC1(CC)CN(c2nc(C(=O)Nc3cc(C)c(OC4CC5C[C@H]5C4)c(F)c3)c(COC)o2)C1
InChIInChI=1S/C26H34FN3O4/c1-5-26(6-2)13-30(14-26)25-29-22(21(34-25)12-32-4)24(31)28-18-7-15(3)23(20(27)11-18)33-19-9-16-8-17(16)10-19/h7,11,16-17,19H,5-6,8-10,12-14H2,1-4H3,(H,28,31)/t16-,17?,19?/m0/s1
InChIKeyXRMQFBICWZSTRM-MUYFXNHWSA-N
XLogP5.32
TPSA76.83 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500471.57
LogP ≤ 55.32
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze N-[4-[[(5S)-3-bicyclo[3.1.0]hexanyl]oxy]-3-fluoro-5-methylphenyl]-2-(3,3-diethylazetidin-1-yl)-5-(methoxymethyl)-1,3-oxazole-4-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of N-[4-[[(5S)-3-bicyclo[3.1.0]hexanyl]oxy]-3-fluoro-5-methylphenyl]-2-(3,3-diethylazetidin-1-yl)-5-(methoxymethyl)-1,3-oxazole-4-carboxamide?
The IUPAC name of N-[4-[[(5S)-3-bicyclo[3.1.0]hexanyl]oxy]-3-fluoro-5-methylphenyl]-2-(3,3-diethylazetidin-1-yl)-5-(methoxymethyl)-1,3-oxazole-4-carboxamide (CID 171579625) is N-[4-[[(5S)-3-bicyclo[3.1.0]hexanyl]oxy]-3-fluoro-5-methylphenyl]-2-(3,3-diethylazetidin-1-yl)-5-(methoxymethyl)-1,3-oxazole-4-carboxamide.
What is the SMILES notation for N-[4-[[(5S)-3-bicyclo[3.1.0]hexanyl]oxy]-3-fluoro-5-methylphenyl]-2-(3,3-diethylazetidin-1-yl)-5-(methoxymethyl)-1,3-oxazole-4-carboxamide?
The canonical SMILES for N-[4-[[(5S)-3-bicyclo[3.1.0]hexanyl]oxy]-3-fluoro-5-methylphenyl]-2-(3,3-diethylazetidin-1-yl)-5-(methoxymethyl)-1,3-oxazole-4-carboxamide is CCC1(CC)CN(c2nc(C(=O)Nc3cc(C)c(OC4CC5C[C@H]5C4)c(F)c3)c(COC)o2)C1.
What is the InChIKey of N-[4-[[(5S)-3-bicyclo[3.1.0]hexanyl]oxy]-3-fluoro-5-methylphenyl]-2-(3,3-diethylazetidin-1-yl)-5-(methoxymethyl)-1,3-oxazole-4-carboxamide?
The InChIKey is XRMQFBICWZSTRM-MUYFXNHWSA-N. The full InChI is InChI=1S/C26H34FN3O4/c1-5-26(6-2)13-30(14-26)25-29-22(21(34-25)12-32-4)24(31)28-18-7-15(3)23(20(27)11-18)33-19-9-16-8-17(16)10-19/h7,11,16-17,19H,5-6,8-10,12-14H2,1-4H3,(H,28,31)/t16-,17?,19?/m0/s1.
What are the key properties of N-[4-[[(5S)-3-bicyclo[3.1.0]hexanyl]oxy]-3-fluoro-5-methylphenyl]-2-(3,3-diethylazetidin-1-yl)-5-(methoxymethyl)-1,3-oxazole-4-carboxamide?
N-[4-[[(5S)-3-bicyclo[3.1.0]hexanyl]oxy]-3-fluoro-5-methylphenyl]-2-(3,3-diethylazetidin-1-yl)-5-(methoxymethyl)-1,3-oxazole-4-carboxamide has a molecular weight of 471.57 g/mol, XLogP of 5.32, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[[(5S)-3-bicyclo[3.1.0]hexanyl]oxy]-3-fluoro-5-methylphenyl]-2-(3,3-diethylazetidin-1-yl)-5-(methoxymethyl)-1,3-oxazole-4-carboxamide is sourced from PubChem (CID 171579625), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).