3-[(1E)-1-[3-fluoro-8-[(2-propylbenzimidazol-1-yl)methyl]-6H-benzo[c][1]benzoxepin-11-ylidene]ethyl]-4H-1,2,4-oxadiazol-5-one

C29H25FN4O3 — CID 136591486

IUPAC3-[(1E)-1-[3-fluoro-8-[(2-propylbenzimidazol-1-yl)methyl]-6H-benzo[c][1]benzoxepin-11-ylidene]ethyl]-4H-1,2,4-oxadiazol-5-one
SMILESCCCc1nc2ccccc2n1Cc1ccc2c(c1)COc1cc(F)ccc1/C2=C(\C)c1noc(=O)[nH]1
InChIInChI=1S/C29H25FN4O3/c1-3-6-26-31-23-7-4-5-8-24(23)34(26)15-18-9-11-21-19(13-18)16-36-25-14-20(30)10-12-22(25)27(21)17(2)28-32-29(35)37-33-28/h4-5,7-14H,3,6,15-16H2,1-2H3,(H,32,33,35)/b27-17+
InChIKeyPBUIWUMZZZXLAE-WPWMEQJKSA-N
MW496.54 g/mol
LogP5.72
Rot. Bonds5

About 3-[(1E)-1-[3-fluoro-8-[(2-propylbenzimidazol-1-yl)methyl]-6H-benzo[c][1]benzoxepin-11-ylidene]ethyl]-4H-1,2,4-oxadiazol-5-one

3-[(1E)-1-[3-fluoro-8-[(2-propylbenzimidazol-1-yl)methyl]-6H-benzo[c][1]benzoxepin-11-ylidene]ethyl]-4H-1,2,4-oxadiazol-5-one (PubChem CID 136591486) has the molecular formula C29H25FN4O3 and a molecular weight of 496.54 g/mol. Its IUPAC name is 3-[(1E)-1-[3-fluoro-8-[(2-propylbenzimidazol-1-yl)methyl]-6H-benzo[c][1]benzoxepin-11-ylidene]ethyl]-4H-1,2,4-oxadiazol-5-one.

Molecular Properties

Compound Name3-[(1E)-1-[3-fluoro-8-[(2-propylbenzimidazol-1-yl)methyl]-6H-benzo[c][1]benzoxepin-11-ylidene]ethyl]-4H-1,2,4-oxadiazol-5-one
PubChem CID136591486
Molecular FormulaC29H25FN4O3
Molecular Weight496.54 g/mol
Exact Mass496.19
IUPAC Name3-[(1E)-1-[3-fluoro-8-[(2-propylbenzimidazol-1-yl)methyl]-6H-benzo[c][1]benzoxepin-11-ylidene]ethyl]-4H-1,2,4-oxadiazol-5-one
SMILESCCCc1nc2ccccc2n1Cc1ccc2c(c1)COc1cc(F)ccc1/C2=C(\C)c1noc(=O)[nH]1
InChIInChI=1S/C29H25FN4O3/c1-3-6-26-31-23-7-4-5-8-24(23)34(26)15-18-9-11-21-19(13-18)16-36-25-14-20(30)10-12-22(25)27(21)17(2)28-32-29(35)37-33-28/h4-5,7-14H,3,6,15-16H2,1-2H3,(H,32,33,35)/b27-17+
InChIKeyPBUIWUMZZZXLAE-WPWMEQJKSA-N
XLogP5.72
TPSA85.94 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500496.54
LogP ≤ 55.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze 3-[(1E)-1-[3-fluoro-8-[(2-propylbenzimidazol-1-yl)methyl]-6H-benzo[c][1]benzoxepin-11-ylidene]ethyl]-4H-1,2,4-oxadiazol-5-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of 3-[(1E)-1-[3-fluoro-8-[(2-propylbenzimidazol-1-yl)methyl]-6H-benzo[c][1]benzoxepin-11-ylidene]ethyl]-4H-1,2,4-oxadiazol-5-one?
The IUPAC name of 3-[(1E)-1-[3-fluoro-8-[(2-propylbenzimidazol-1-yl)methyl]-6H-benzo[c][1]benzoxepin-11-ylidene]ethyl]-4H-1,2,4-oxadiazol-5-one (CID 136591486) is 3-[(1E)-1-[3-fluoro-8-[(2-propylbenzimidazol-1-yl)methyl]-6H-benzo[c][1]benzoxepin-11-ylidene]ethyl]-4H-1,2,4-oxadiazol-5-one.
What is the SMILES notation for 3-[(1E)-1-[3-fluoro-8-[(2-propylbenzimidazol-1-yl)methyl]-6H-benzo[c][1]benzoxepin-11-ylidene]ethyl]-4H-1,2,4-oxadiazol-5-one?
The canonical SMILES for 3-[(1E)-1-[3-fluoro-8-[(2-propylbenzimidazol-1-yl)methyl]-6H-benzo[c][1]benzoxepin-11-ylidene]ethyl]-4H-1,2,4-oxadiazol-5-one is CCCc1nc2ccccc2n1Cc1ccc2c(c1)COc1cc(F)ccc1/C2=C(\C)c1noc(=O)[nH]1.
What is the InChIKey of 3-[(1E)-1-[3-fluoro-8-[(2-propylbenzimidazol-1-yl)methyl]-6H-benzo[c][1]benzoxepin-11-ylidene]ethyl]-4H-1,2,4-oxadiazol-5-one?
The InChIKey is PBUIWUMZZZXLAE-WPWMEQJKSA-N. The full InChI is InChI=1S/C29H25FN4O3/c1-3-6-26-31-23-7-4-5-8-24(23)34(26)15-18-9-11-21-19(13-18)16-36-25-14-20(30)10-12-22(25)27(21)17(2)28-32-29(35)37-33-28/h4-5,7-14H,3,6,15-16H2,1-2H3,(H,32,33,35)/b27-17+.
What are the key properties of 3-[(1E)-1-[3-fluoro-8-[(2-propylbenzimidazol-1-yl)methyl]-6H-benzo[c][1]benzoxepin-11-ylidene]ethyl]-4H-1,2,4-oxadiazol-5-one?
3-[(1E)-1-[3-fluoro-8-[(2-propylbenzimidazol-1-yl)methyl]-6H-benzo[c][1]benzoxepin-11-ylidene]ethyl]-4H-1,2,4-oxadiazol-5-one has a molecular weight of 496.54 g/mol, XLogP of 5.72, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(1E)-1-[3-fluoro-8-[(2-propylbenzimidazol-1-yl)methyl]-6H-benzo[c][1]benzoxepin-11-ylidene]ethyl]-4H-1,2,4-oxadiazol-5-one is sourced from PubChem (CID 136591486), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).