6-[(E)-(3,7-difluoro-6H-benzo[c][1]benzoxepin-11-ylidene)methyl]-3-(2-morpholin-4-ylethyl)-1H-benzimidazol-2-one

C28H25F2N3O3 — CID 10254966

IUPAC6-[(E)-(3,7-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)cc4OCc4c(F)cccc43)ccc2n1CCN1CCOCC1
InChIInChI=1S/C28H25F2N3O3/c29-19-5-6-21-22(20-2-1-3-24(30)23(20)17-36-27(21)16-19)14-18-4-7-26-25(15-18)31-28(34)33(26)9-8-32-10-12-35-13-11-32/h1-7,14-16H,8-13,17H2,(H,31,34)/b22-14+
InChIKeyOMTUSZCSGHXFKV-HYARGMPZSA-N
MW489.52 g/mol
LogP4.42
Rot. Bonds4

About 6-[(E)-(3,7-difluoro-6H-benzo[c][1]benzoxepin-11-ylidene)methyl]-3-(2-morpholin-4-ylethyl)-1H-benzimidazol-2-one

6-[(E)-(3,7-difluoro-6H-benzo[c][1]benzoxepin-11-ylidene)methyl]-3-(2-morpholin-4-ylethyl)-1H-benzimidazol-2-one (PubChem CID 10254966) has the molecular formula C28H25F2N3O3 and a molecular weight of 489.52 g/mol. Its IUPAC name is 6-[(E)-(3,7-difluoro-6H-benzo[c][1]benzoxepin-11-ylidene)methyl]-3-(2-morpholin-4-ylethyl)-1H-benzimidazol-2-one.

Molecular Properties

Compound Name6-[(E)-(3,7-difluoro-6H-benzo[c][1]benzoxepin-11-ylidene)methyl]-3-(2-morpholin-4-ylethyl)-1H-benzimidazol-2-one
PubChem CID10254966
Molecular FormulaC28H25F2N3O3
Molecular Weight489.52 g/mol
Exact Mass489.19
IUPAC Name6-[(E)-(3,7-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)cc4OCc4c(F)cccc43)ccc2n1CCN1CCOCC1
InChIInChI=1S/C28H25F2N3O3/c29-19-5-6-21-22(20-2-1-3-24(30)23(20)17-36-27(21)16-19)14-18-4-7-26-25(15-18)31-28(34)33(26)9-8-32-10-12-35-13-11-32/h1-7,14-16H,8-13,17H2,(H,31,34)/b22-14+
InChIKeyOMTUSZCSGHXFKV-HYARGMPZSA-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)-(3,7-difluoro-6H-benzo[c][1]benzoxepin-11-ylidene)methyl]-3-(2-morpholin-4-ylethyl)-1H-benzimidazol-2-one?
The IUPAC name of 6-[(E)-(3,7-difluoro-6H-benzo[c][1]benzoxepin-11-ylidene)methyl]-3-(2-morpholin-4-ylethyl)-1H-benzimidazol-2-one (CID 10254966) is 6-[(E)-(3,7-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)-(3,7-difluoro-6H-benzo[c][1]benzoxepin-11-ylidene)methyl]-3-(2-morpholin-4-ylethyl)-1H-benzimidazol-2-one?
The canonical SMILES for 6-[(E)-(3,7-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)cc4OCc4c(F)cccc43)ccc2n1CCN1CCOCC1.
What is the InChIKey of 6-[(E)-(3,7-difluoro-6H-benzo[c][1]benzoxepin-11-ylidene)methyl]-3-(2-morpholin-4-ylethyl)-1H-benzimidazol-2-one?
The InChIKey is OMTUSZCSGHXFKV-HYARGMPZSA-N. The full InChI is InChI=1S/C28H25F2N3O3/c29-19-5-6-21-22(20-2-1-3-24(30)23(20)17-36-27(21)16-19)14-18-4-7-26-25(15-18)31-28(34)33(26)9-8-32-10-12-35-13-11-32/h1-7,14-16H,8-13,17H2,(H,31,34)/b22-14+.
What are the key properties of 6-[(E)-(3,7-difluoro-6H-benzo[c][1]benzoxepin-11-ylidene)methyl]-3-(2-morpholin-4-ylethyl)-1H-benzimidazol-2-one?
6-[(E)-(3,7-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)-(3,7-difluoro-6H-benzo[c][1]benzoxepin-11-ylidene)methyl]-3-(2-morpholin-4-ylethyl)-1H-benzimidazol-2-one is sourced from PubChem (CID 10254966), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).