6-[(E)-(3,8-difluoro-6H-benzo[c][1]benzoxepin-11-ylidene)methyl]-3-(2-morpholin-4-ylethyl)-1H-benzimidazol-2-one

C28H25F2N3O3 — CID 10345425

IUPAC6-[(E)-(3,8-difluoro-6H-benzo[c][1]benzoxepin-11-ylidene)methyl]-3-(2-morpholin-4-ylethyl)-1H-benzimidazol-2-one
SMILESO=c1[nH]c2cc(/C=C3\c4ccc(F)cc4COc4cc(F)ccc43)ccc2n1CCN1CCOCC1
InChIInChI=1S/C28H25F2N3O3/c29-20-2-4-22-19(15-20)17-36-27-16-21(30)3-5-23(27)24(22)13-18-1-6-26-25(14-18)31-28(34)33(26)8-7-32-9-11-35-12-10-32/h1-6,13-16H,7-12,17H2,(H,31,34)/b24-13+
InChIKeyKCMXNEXQYQCUEU-ZMOGYAJESA-N
MW489.52 g/mol
LogP4.42
Rot. Bonds4

About 6-[(E)-(3,8-difluoro-6H-benzo[c][1]benzoxepin-11-ylidene)methyl]-3-(2-morpholin-4-ylethyl)-1H-benzimidazol-2-one

6-[(E)-(3,8-difluoro-6H-benzo[c][1]benzoxepin-11-ylidene)methyl]-3-(2-morpholin-4-ylethyl)-1H-benzimidazol-2-one (PubChem CID 10345425) has the molecular formula C28H25F2N3O3 and a molecular weight of 489.52 g/mol. Its IUPAC name is 6-[(E)-(3,8-difluoro-6H-benzo[c][1]benzoxepin-11-ylidene)methyl]-3-(2-morpholin-4-ylethyl)-1H-benzimidazol-2-one.

Molecular Properties

Compound Name6-[(E)-(3,8-difluoro-6H-benzo[c][1]benzoxepin-11-ylidene)methyl]-3-(2-morpholin-4-ylethyl)-1H-benzimidazol-2-one
PubChem CID10345425
Molecular FormulaC28H25F2N3O3
Molecular Weight489.52 g/mol
Exact Mass489.19
IUPAC Name6-[(E)-(3,8-difluoro-6H-benzo[c][1]benzoxepin-11-ylidene)methyl]-3-(2-morpholin-4-ylethyl)-1H-benzimidazol-2-one
SMILESO=c1[nH]c2cc(/C=C3\c4ccc(F)cc4COc4cc(F)ccc43)ccc2n1CCN1CCOCC1
InChIInChI=1S/C28H25F2N3O3/c29-20-2-4-22-19(15-20)17-36-27-16-21(30)3-5-23(27)24(22)13-18-1-6-26-25(14-18)31-28(34)33(26)8-7-32-9-11-35-12-10-32/h1-6,13-16H,7-12,17H2,(H,31,34)/b24-13+
InChIKeyKCMXNEXQYQCUEU-ZMOGYAJESA-N
XLogP4.42
TPSA59.49 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500489.52
LogP ≤ 54.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'stilbene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 6-[(E)-(3,8-difluoro-6H-benzo[c][1]benzoxepin-11-ylidene)methyl]-3-(2-morpholin-4-ylethyl)-1H-benzimidazol-2-one?
The IUPAC name of 6-[(E)-(3,8-difluoro-6H-benzo[c][1]benzoxepin-11-ylidene)methyl]-3-(2-morpholin-4-ylethyl)-1H-benzimidazol-2-one (CID 10345425) is 6-[(E)-(3,8-difluoro-6H-benzo[c][1]benzoxepin-11-ylidene)methyl]-3-(2-morpholin-4-ylethyl)-1H-benzimidazol-2-one.
What is the SMILES notation for 6-[(E)-(3,8-difluoro-6H-benzo[c][1]benzoxepin-11-ylidene)methyl]-3-(2-morpholin-4-ylethyl)-1H-benzimidazol-2-one?
The canonical SMILES for 6-[(E)-(3,8-difluoro-6H-benzo[c][1]benzoxepin-11-ylidene)methyl]-3-(2-morpholin-4-ylethyl)-1H-benzimidazol-2-one is O=c1[nH]c2cc(/C=C3\c4ccc(F)cc4COc4cc(F)ccc43)ccc2n1CCN1CCOCC1.
What is the InChIKey of 6-[(E)-(3,8-difluoro-6H-benzo[c][1]benzoxepin-11-ylidene)methyl]-3-(2-morpholin-4-ylethyl)-1H-benzimidazol-2-one?
The InChIKey is KCMXNEXQYQCUEU-ZMOGYAJESA-N. The full InChI is InChI=1S/C28H25F2N3O3/c29-20-2-4-22-19(15-20)17-36-27-16-21(30)3-5-23(27)24(22)13-18-1-6-26-25(14-18)31-28(34)33(26)8-7-32-9-11-35-12-10-32/h1-6,13-16H,7-12,17H2,(H,31,34)/b24-13+.
What are the key properties of 6-[(E)-(3,8-difluoro-6H-benzo[c][1]benzoxepin-11-ylidene)methyl]-3-(2-morpholin-4-ylethyl)-1H-benzimidazol-2-one?
6-[(E)-(3,8-difluoro-6H-benzo[c][1]benzoxepin-11-ylidene)methyl]-3-(2-morpholin-4-ylethyl)-1H-benzimidazol-2-one has a molecular weight of 489.52 g/mol, XLogP of 4.42, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[(E)-(3,8-difluoro-6H-benzo[c][1]benzoxepin-11-ylidene)methyl]-3-(2-morpholin-4-ylethyl)-1H-benzimidazol-2-one is sourced from PubChem (CID 10345425), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).