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

C28H22ClFN4O4 — CID 136591625

IUPAC3-[(1E)-1-[8-[[4-chloro-2-(methoxymethyl)benzimidazol-1-yl]methyl]-3-fluoro-6H-benzo[c][1]benzoxepin-11-ylidene]ethyl]-4H-1,2,4-oxadiazol-5-one
SMILESCOCc1nc2c(Cl)cccc2n1Cc1ccc2c(c1)COc1cc(F)ccc1/C2=C(\C)c1noc(=O)[nH]1
InChIInChI=1S/C28H22ClFN4O4/c1-15(27-32-28(35)38-33-27)25-19-8-6-16(10-17(19)13-37-23-11-18(30)7-9-20(23)25)12-34-22-5-3-4-21(29)26(22)31-24(34)14-36-2/h3-11H,12-14H2,1-2H3,(H,32,33,35)/b25-15+
InChIKeyCBMITQSJYIAYPC-MFKUBSTISA-N
MW532.96 g/mol
LogP5.57
Rot. Bonds5

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

3-[(1E)-1-[8-[[4-chloro-2-(methoxymethyl)benzimidazol-1-yl]methyl]-3-fluoro-6H-benzo[c][1]benzoxepin-11-ylidene]ethyl]-4H-1,2,4-oxadiazol-5-one (PubChem CID 136591625) has the molecular formula C28H22ClFN4O4 and a molecular weight of 532.96 g/mol. Its IUPAC name is 3-[(1E)-1-[8-[[4-chloro-2-(methoxymethyl)benzimidazol-1-yl]methyl]-3-fluoro-6H-benzo[c][1]benzoxepin-11-ylidene]ethyl]-4H-1,2,4-oxadiazol-5-one.

Molecular Properties

Compound Name3-[(1E)-1-[8-[[4-chloro-2-(methoxymethyl)benzimidazol-1-yl]methyl]-3-fluoro-6H-benzo[c][1]benzoxepin-11-ylidene]ethyl]-4H-1,2,4-oxadiazol-5-one
PubChem CID136591625
Molecular FormulaC28H22ClFN4O4
Molecular Weight532.96 g/mol
Exact Mass532.13
IUPAC Name3-[(1E)-1-[8-[[4-chloro-2-(methoxymethyl)benzimidazol-1-yl]methyl]-3-fluoro-6H-benzo[c][1]benzoxepin-11-ylidene]ethyl]-4H-1,2,4-oxadiazol-5-one
SMILESCOCc1nc2c(Cl)cccc2n1Cc1ccc2c(c1)COc1cc(F)ccc1/C2=C(\C)c1noc(=O)[nH]1
InChIInChI=1S/C28H22ClFN4O4/c1-15(27-32-28(35)38-33-27)25-19-8-6-16(10-17(19)13-37-23-11-18(30)7-9-20(23)25)12-34-22-5-3-4-21(29)26(22)31-24(34)14-36-2/h3-11H,12-14H2,1-2H3,(H,32,33,35)/b25-15+
InChIKeyCBMITQSJYIAYPC-MFKUBSTISA-N
XLogP5.57
TPSA95.17 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500532.96
LogP ≤ 55.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 3-[(1E)-1-[8-[[4-chloro-2-(methoxymethyl)benzimidazol-1-yl]methyl]-3-fluoro-6H-benzo[c][1]benzoxepin-11-ylidene]ethyl]-4H-1,2,4-oxadiazol-5-one?
The IUPAC name of 3-[(1E)-1-[8-[[4-chloro-2-(methoxymethyl)benzimidazol-1-yl]methyl]-3-fluoro-6H-benzo[c][1]benzoxepin-11-ylidene]ethyl]-4H-1,2,4-oxadiazol-5-one (CID 136591625) is 3-[(1E)-1-[8-[[4-chloro-2-(methoxymethyl)benzimidazol-1-yl]methyl]-3-fluoro-6H-benzo[c][1]benzoxepin-11-ylidene]ethyl]-4H-1,2,4-oxadiazol-5-one.
What is the SMILES notation for 3-[(1E)-1-[8-[[4-chloro-2-(methoxymethyl)benzimidazol-1-yl]methyl]-3-fluoro-6H-benzo[c][1]benzoxepin-11-ylidene]ethyl]-4H-1,2,4-oxadiazol-5-one?
The canonical SMILES for 3-[(1E)-1-[8-[[4-chloro-2-(methoxymethyl)benzimidazol-1-yl]methyl]-3-fluoro-6H-benzo[c][1]benzoxepin-11-ylidene]ethyl]-4H-1,2,4-oxadiazol-5-one is COCc1nc2c(Cl)cccc2n1Cc1ccc2c(c1)COc1cc(F)ccc1/C2=C(\C)c1noc(=O)[nH]1.
What is the InChIKey of 3-[(1E)-1-[8-[[4-chloro-2-(methoxymethyl)benzimidazol-1-yl]methyl]-3-fluoro-6H-benzo[c][1]benzoxepin-11-ylidene]ethyl]-4H-1,2,4-oxadiazol-5-one?
The InChIKey is CBMITQSJYIAYPC-MFKUBSTISA-N. The full InChI is InChI=1S/C28H22ClFN4O4/c1-15(27-32-28(35)38-33-27)25-19-8-6-16(10-17(19)13-37-23-11-18(30)7-9-20(23)25)12-34-22-5-3-4-21(29)26(22)31-24(34)14-36-2/h3-11H,12-14H2,1-2H3,(H,32,33,35)/b25-15+.
What are the key properties of 3-[(1E)-1-[8-[[4-chloro-2-(methoxymethyl)benzimidazol-1-yl]methyl]-3-fluoro-6H-benzo[c][1]benzoxepin-11-ylidene]ethyl]-4H-1,2,4-oxadiazol-5-one?
3-[(1E)-1-[8-[[4-chloro-2-(methoxymethyl)benzimidazol-1-yl]methyl]-3-fluoro-6H-benzo[c][1]benzoxepin-11-ylidene]ethyl]-4H-1,2,4-oxadiazol-5-one has a molecular weight of 532.96 g/mol, XLogP of 5.57, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(1E)-1-[8-[[4-chloro-2-(methoxymethyl)benzimidazol-1-yl]methyl]-3-fluoro-6H-benzo[c][1]benzoxepin-11-ylidene]ethyl]-4H-1,2,4-oxadiazol-5-one is sourced from PubChem (CID 136591625), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).