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

C30H26N4O4 — CID 140566300

IUPAC3-[(E)-[11-cyclopropyl-8-[[2-(methoxymethyl)benzimidazol-1-yl]methyl]-11H-benzo[c][1]benzoxepin-6-ylidene]methyl]-4H-1,2,4-oxadiazol-5-one
SMILESCOCc1nc2ccccc2n1Cc1ccc2c(c1)/C(=C\c1noc(=O)[nH]1)Oc1ccccc1C2C1CC1
InChIInChI=1S/C30H26N4O4/c1-36-17-28-31-23-7-3-4-8-24(23)34(28)16-18-10-13-20-22(14-18)26(15-27-32-30(35)38-33-27)37-25-9-5-2-6-21(25)29(20)19-11-12-19/h2-10,13-15,19,29H,11-12,16-17H2,1H3,(H,32,33,35)/b26-15+
InChIKeyOQAVWLWHMBJAES-CVKSISIWSA-N
MW506.56 g/mol
LogP5.34
Rot. Bonds6

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

3-[(E)-[11-cyclopropyl-8-[[2-(methoxymethyl)benzimidazol-1-yl]methyl]-11H-benzo[c][1]benzoxepin-6-ylidene]methyl]-4H-1,2,4-oxadiazol-5-one (PubChem CID 140566300) has the molecular formula C30H26N4O4 and a molecular weight of 506.56 g/mol. Its IUPAC name is 3-[(E)-[11-cyclopropyl-8-[[2-(methoxymethyl)benzimidazol-1-yl]methyl]-11H-benzo[c][1]benzoxepin-6-ylidene]methyl]-4H-1,2,4-oxadiazol-5-one.

Molecular Properties

Compound Name3-[(E)-[11-cyclopropyl-8-[[2-(methoxymethyl)benzimidazol-1-yl]methyl]-11H-benzo[c][1]benzoxepin-6-ylidene]methyl]-4H-1,2,4-oxadiazol-5-one
PubChem CID140566300
Molecular FormulaC30H26N4O4
Molecular Weight506.56 g/mol
Exact Mass506.20
IUPAC Name3-[(E)-[11-cyclopropyl-8-[[2-(methoxymethyl)benzimidazol-1-yl]methyl]-11H-benzo[c][1]benzoxepin-6-ylidene]methyl]-4H-1,2,4-oxadiazol-5-one
SMILESCOCc1nc2ccccc2n1Cc1ccc2c(c1)/C(=C\c1noc(=O)[nH]1)Oc1ccccc1C2C1CC1
InChIInChI=1S/C30H26N4O4/c1-36-17-28-31-23-7-3-4-8-24(23)34(28)16-18-10-13-20-22(14-18)26(15-27-32-30(35)38-33-27)37-25-9-5-2-6-21(25)29(20)19-11-12-19/h2-10,13-15,19,29H,11-12,16-17H2,1H3,(H,32,33,35)/b26-15+
InChIKeyOQAVWLWHMBJAES-CVKSISIWSA-N
XLogP5.34
TPSA95.17 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500506.56
LogP ≤ 55.34
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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

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Related Compounds

3-[(1E)-1-[3-fluoro-8-[[2-(methoxymethyl)benzimidazol-1-yl]methyl]-6H-benzo[c][1]benzoxepin-11-ylidene]propyl]-4H-1,2,4-oxadiazol-5-one
CID 136591459
[4-[[2-(methoxymethyl)benzimidazol-1-yl]methyl]phenyl]methanamine
CID 82150134
3-[(E)-[6-[(4-methyl-2-propylbenzimidazol-1-yl)methyl]-2-tricyclo[9.4.0.03,8]pentadeca-1(15),3(8),4,6,11,13-hexaenylidene]methyl]-4H-1,2,4-oxadiazol-5-one
CID 135910275
3-[(1E)-1-[8-[[2-(cyclopropylmethyl)benzimidazol-1-yl]methyl]-3-fluoro-6H-benzo[c][1]benzoxepin-11-ylidene]ethyl]-4H-1,2,4-oxadiazol-5-one
CID 136591546
1-(1H-benzimidazol-2-ylmethyl)-2-(methoxymethyl)benzimidazole
CID 50878272
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
3-[(1Z)-1-[3-fluoro-8-[[2-(methylaminomethyl)benzimidazol-1-yl]methyl]-6H-benzo[c][1]benzoxepin-11-ylidene]ethyl]-4H-1,2,4-oxadiazol-5-one
CID 136591574
5-[[2-(methoxymethyl)benzimidazol-1-yl]methyl]-N-methylsulfonyl-2-phenylbenzamide
CID 19433298
3-[(1E)-1-[3-fluoro-8-[[2-(1-methylcyclopropyl)benzimidazol-1-yl]methyl]-6H-benzo[c][1]benzoxepin-11-ylidene]ethyl]-4H-1,2,4-oxadiazol-5-one
CID 136591555
1-[(3-methoxyphenyl)methyl]-2-(phenoxymethyl)benzimidazole
CID 71620987
1-[(2-chlorophenyl)methyl]-2-(methoxymethyl)benzimidazole
CID 962448
1-[(4-fluorophenyl)methyl]-2-[(3-methoxyphenoxy)methyl]benzimidazole
CID 16998087

Frequently Asked Questions

What is the IUPAC name of 3-[(E)-[11-cyclopropyl-8-[[2-(methoxymethyl)benzimidazol-1-yl]methyl]-11H-benzo[c][1]benzoxepin-6-ylidene]methyl]-4H-1,2,4-oxadiazol-5-one?
The IUPAC name of 3-[(E)-[11-cyclopropyl-8-[[2-(methoxymethyl)benzimidazol-1-yl]methyl]-11H-benzo[c][1]benzoxepin-6-ylidene]methyl]-4H-1,2,4-oxadiazol-5-one (CID 140566300) is 3-[(E)-[11-cyclopropyl-8-[[2-(methoxymethyl)benzimidazol-1-yl]methyl]-11H-benzo[c][1]benzoxepin-6-ylidene]methyl]-4H-1,2,4-oxadiazol-5-one.
What is the SMILES notation for 3-[(E)-[11-cyclopropyl-8-[[2-(methoxymethyl)benzimidazol-1-yl]methyl]-11H-benzo[c][1]benzoxepin-6-ylidene]methyl]-4H-1,2,4-oxadiazol-5-one?
The canonical SMILES for 3-[(E)-[11-cyclopropyl-8-[[2-(methoxymethyl)benzimidazol-1-yl]methyl]-11H-benzo[c][1]benzoxepin-6-ylidene]methyl]-4H-1,2,4-oxadiazol-5-one is COCc1nc2ccccc2n1Cc1ccc2c(c1)/C(=C\c1noc(=O)[nH]1)Oc1ccccc1C2C1CC1.
What is the InChIKey of 3-[(E)-[11-cyclopropyl-8-[[2-(methoxymethyl)benzimidazol-1-yl]methyl]-11H-benzo[c][1]benzoxepin-6-ylidene]methyl]-4H-1,2,4-oxadiazol-5-one?
The InChIKey is OQAVWLWHMBJAES-CVKSISIWSA-N. The full InChI is InChI=1S/C30H26N4O4/c1-36-17-28-31-23-7-3-4-8-24(23)34(28)16-18-10-13-20-22(14-18)26(15-27-32-30(35)38-33-27)37-25-9-5-2-6-21(25)29(20)19-11-12-19/h2-10,13-15,19,29H,11-12,16-17H2,1H3,(H,32,33,35)/b26-15+.
What are the key properties of 3-[(E)-[11-cyclopropyl-8-[[2-(methoxymethyl)benzimidazol-1-yl]methyl]-11H-benzo[c][1]benzoxepin-6-ylidene]methyl]-4H-1,2,4-oxadiazol-5-one?
3-[(E)-[11-cyclopropyl-8-[[2-(methoxymethyl)benzimidazol-1-yl]methyl]-11H-benzo[c][1]benzoxepin-6-ylidene]methyl]-4H-1,2,4-oxadiazol-5-one has a molecular weight of 506.56 g/mol, XLogP of 5.34, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(E)-[11-cyclopropyl-8-[[2-(methoxymethyl)benzimidazol-1-yl]methyl]-11H-benzo[c][1]benzoxepin-6-ylidene]methyl]-4H-1,2,4-oxadiazol-5-one is sourced from PubChem (CID 140566300), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).