(Z)-2-[3-(tert-butylamino)propoxy]-1-[2-[cyclooctyl-(3-methyl-1,2-oxazol-4-yl)methyl]-4-fluoro-1H-benzimidazol-5-yl]ethenol

C29H41FN4O3 — CID 142620546

IUPAC(Z)-2-[3-(tert-butylamino)propoxy]-1-[2-[cyclooctyl-(3-methyl-1,2-oxazol-4-yl)methyl]-4-fluoro-1H-benzimidazol-5-yl]ethenol
SMILESCc1nocc1C(c1nc2c(F)c(/C(O)=C/OCCCNC(C)(C)C)ccc2[nH]1)C1CCCCCCC1
InChIInChI=1S/C29H41FN4O3/c1-19-22(17-37-34-19)25(20-11-8-6-5-7-9-12-20)28-32-23-14-13-21(26(30)27(23)33-28)24(35)18-36-16-10-15-31-29(2,3)4/h13-14,17-18,20,25,31,35H,5-12,15-16H2,1-4H3,(H,32,33)/b24-18-
InChIKeyWHOFAUSJRBJPGN-MOHJPFBDSA-N
MW512.67 g/mol
LogP7.14
Rot. Bonds9

About (Z)-2-[3-(tert-butylamino)propoxy]-1-[2-[cyclooctyl-(3-methyl-1,2-oxazol-4-yl)methyl]-4-fluoro-1H-benzimidazol-5-yl]ethenol

(Z)-2-[3-(tert-butylamino)propoxy]-1-[2-[cyclooctyl-(3-methyl-1,2-oxazol-4-yl)methyl]-4-fluoro-1H-benzimidazol-5-yl]ethenol (PubChem CID 142620546) has the molecular formula C29H41FN4O3 and a molecular weight of 512.67 g/mol. Its IUPAC name is (Z)-2-[3-(tert-butylamino)propoxy]-1-[2-[cyclooctyl-(3-methyl-1,2-oxazol-4-yl)methyl]-4-fluoro-1H-benzimidazol-5-yl]ethenol.

Molecular Properties

Compound Name(Z)-2-[3-(tert-butylamino)propoxy]-1-[2-[cyclooctyl-(3-methyl-1,2-oxazol-4-yl)methyl]-4-fluoro-1H-benzimidazol-5-yl]ethenol
PubChem CID142620546
Molecular FormulaC29H41FN4O3
Molecular Weight512.67 g/mol
Exact Mass512.32
IUPAC Name(Z)-2-[3-(tert-butylamino)propoxy]-1-[2-[cyclooctyl-(3-methyl-1,2-oxazol-4-yl)methyl]-4-fluoro-1H-benzimidazol-5-yl]ethenol
SMILESCc1nocc1C(c1nc2c(F)c(/C(O)=C/OCCCNC(C)(C)C)ccc2[nH]1)C1CCCCCCC1
InChIInChI=1S/C29H41FN4O3/c1-19-22(17-37-34-19)25(20-11-8-6-5-7-9-12-20)28-32-23-14-13-21(26(30)27(23)33-28)24(35)18-36-16-10-15-31-29(2,3)4/h13-14,17-18,20,25,31,35H,5-12,15-16H2,1-4H3,(H,32,33)/b24-18-
InChIKeyWHOFAUSJRBJPGN-MOHJPFBDSA-N
XLogP7.14
TPSA96.20 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500512.67
LogP ≤ 57.14
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (Z)-2-[3-(tert-butylamino)propoxy]-1-[2-[cyclooctyl-(3-methyl-1,2-oxazol-4-yl)methyl]-4-fluoro-1H-benzimidazol-5-yl]ethenol?
The IUPAC name of (Z)-2-[3-(tert-butylamino)propoxy]-1-[2-[cyclooctyl-(3-methyl-1,2-oxazol-4-yl)methyl]-4-fluoro-1H-benzimidazol-5-yl]ethenol (CID 142620546) is (Z)-2-[3-(tert-butylamino)propoxy]-1-[2-[cyclooctyl-(3-methyl-1,2-oxazol-4-yl)methyl]-4-fluoro-1H-benzimidazol-5-yl]ethenol.
What is the SMILES notation for (Z)-2-[3-(tert-butylamino)propoxy]-1-[2-[cyclooctyl-(3-methyl-1,2-oxazol-4-yl)methyl]-4-fluoro-1H-benzimidazol-5-yl]ethenol?
The canonical SMILES for (Z)-2-[3-(tert-butylamino)propoxy]-1-[2-[cyclooctyl-(3-methyl-1,2-oxazol-4-yl)methyl]-4-fluoro-1H-benzimidazol-5-yl]ethenol is Cc1nocc1C(c1nc2c(F)c(/C(O)=C/OCCCNC(C)(C)C)ccc2[nH]1)C1CCCCCCC1.
What is the InChIKey of (Z)-2-[3-(tert-butylamino)propoxy]-1-[2-[cyclooctyl-(3-methyl-1,2-oxazol-4-yl)methyl]-4-fluoro-1H-benzimidazol-5-yl]ethenol?
The InChIKey is WHOFAUSJRBJPGN-MOHJPFBDSA-N. The full InChI is InChI=1S/C29H41FN4O3/c1-19-22(17-37-34-19)25(20-11-8-6-5-7-9-12-20)28-32-23-14-13-21(26(30)27(23)33-28)24(35)18-36-16-10-15-31-29(2,3)4/h13-14,17-18,20,25,31,35H,5-12,15-16H2,1-4H3,(H,32,33)/b24-18-.
What are the key properties of (Z)-2-[3-(tert-butylamino)propoxy]-1-[2-[cyclooctyl-(3-methyl-1,2-oxazol-4-yl)methyl]-4-fluoro-1H-benzimidazol-5-yl]ethenol?
(Z)-2-[3-(tert-butylamino)propoxy]-1-[2-[cyclooctyl-(3-methyl-1,2-oxazol-4-yl)methyl]-4-fluoro-1H-benzimidazol-5-yl]ethenol has a molecular weight of 512.67 g/mol, XLogP of 7.14, 9 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-2-[3-(tert-butylamino)propoxy]-1-[2-[cyclooctyl-(3-methyl-1,2-oxazol-4-yl)methyl]-4-fluoro-1H-benzimidazol-5-yl]ethenol is sourced from PubChem (CID 142620546), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).