6-[(E)-(3-fluoro-6H-benzo[c][1]benzoxepin-11-ylidene)methyl]-3-(3-morpholin-4-ylpropyl)-1H-benzimidazol-2-one

C29H28FN3O3 — CID 10390656

IUPAC6-[(E)-(3-fluoro-6H-benzo[c][1]benzoxepin-11-ylidene)methyl]-3-(3-morpholin-4-ylpropyl)-1H-benzimidazol-2-one
SMILESO=c1[nH]c2cc(/C=C3\c4ccccc4COc4cc(F)ccc43)ccc2n1CCCN1CCOCC1
InChIInChI=1S/C29H28FN3O3/c30-22-7-8-24-25(23-5-2-1-4-21(23)19-36-28(24)18-22)16-20-6-9-27-26(17-20)31-29(34)33(27)11-3-10-32-12-14-35-15-13-32/h1-2,4-9,16-18H,3,10-15,19H2,(H,31,34)/b25-16+
InChIKeyNXLFWWJGVIRJBP-PCLIKHOPSA-N
MW485.56 g/mol
LogP4.67
Rot. Bonds5

About 6-[(E)-(3-fluoro-6H-benzo[c][1]benzoxepin-11-ylidene)methyl]-3-(3-morpholin-4-ylpropyl)-1H-benzimidazol-2-one

6-[(E)-(3-fluoro-6H-benzo[c][1]benzoxepin-11-ylidene)methyl]-3-(3-morpholin-4-ylpropyl)-1H-benzimidazol-2-one (PubChem CID 10390656) has the molecular formula C29H28FN3O3 and a molecular weight of 485.56 g/mol. Its IUPAC name is 6-[(E)-(3-fluoro-6H-benzo[c][1]benzoxepin-11-ylidene)methyl]-3-(3-morpholin-4-ylpropyl)-1H-benzimidazol-2-one.

Molecular Properties

Compound Name6-[(E)-(3-fluoro-6H-benzo[c][1]benzoxepin-11-ylidene)methyl]-3-(3-morpholin-4-ylpropyl)-1H-benzimidazol-2-one
PubChem CID10390656
Molecular FormulaC29H28FN3O3
Molecular Weight485.56 g/mol
Exact Mass485.21
IUPAC Name6-[(E)-(3-fluoro-6H-benzo[c][1]benzoxepin-11-ylidene)methyl]-3-(3-morpholin-4-ylpropyl)-1H-benzimidazol-2-one
SMILESO=c1[nH]c2cc(/C=C3\c4ccccc4COc4cc(F)ccc43)ccc2n1CCCN1CCOCC1
InChIInChI=1S/C29H28FN3O3/c30-22-7-8-24-25(23-5-2-1-4-21(23)19-36-28(24)18-22)16-20-6-9-27-26(17-20)31-29(34)33(27)11-3-10-32-12-14-35-15-13-32/h1-2,4-9,16-18H,3,10-15,19H2,(H,31,34)/b25-16+
InChIKeyNXLFWWJGVIRJBP-PCLIKHOPSA-N
XLogP4.67
TPSA59.49 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500485.56
LogP ≤ 54.67
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-fluoro-6H-benzo[c][1]benzoxepin-11-ylidene)methyl]-3-(3-morpholin-4-ylpropyl)-1H-benzimidazol-2-one?
The IUPAC name of 6-[(E)-(3-fluoro-6H-benzo[c][1]benzoxepin-11-ylidene)methyl]-3-(3-morpholin-4-ylpropyl)-1H-benzimidazol-2-one (CID 10390656) is 6-[(E)-(3-fluoro-6H-benzo[c][1]benzoxepin-11-ylidene)methyl]-3-(3-morpholin-4-ylpropyl)-1H-benzimidazol-2-one.
What is the SMILES notation for 6-[(E)-(3-fluoro-6H-benzo[c][1]benzoxepin-11-ylidene)methyl]-3-(3-morpholin-4-ylpropyl)-1H-benzimidazol-2-one?
The canonical SMILES for 6-[(E)-(3-fluoro-6H-benzo[c][1]benzoxepin-11-ylidene)methyl]-3-(3-morpholin-4-ylpropyl)-1H-benzimidazol-2-one is O=c1[nH]c2cc(/C=C3\c4ccccc4COc4cc(F)ccc43)ccc2n1CCCN1CCOCC1.
What is the InChIKey of 6-[(E)-(3-fluoro-6H-benzo[c][1]benzoxepin-11-ylidene)methyl]-3-(3-morpholin-4-ylpropyl)-1H-benzimidazol-2-one?
The InChIKey is NXLFWWJGVIRJBP-PCLIKHOPSA-N. The full InChI is InChI=1S/C29H28FN3O3/c30-22-7-8-24-25(23-5-2-1-4-21(23)19-36-28(24)18-22)16-20-6-9-27-26(17-20)31-29(34)33(27)11-3-10-32-12-14-35-15-13-32/h1-2,4-9,16-18H,3,10-15,19H2,(H,31,34)/b25-16+.
What are the key properties of 6-[(E)-(3-fluoro-6H-benzo[c][1]benzoxepin-11-ylidene)methyl]-3-(3-morpholin-4-ylpropyl)-1H-benzimidazol-2-one?
6-[(E)-(3-fluoro-6H-benzo[c][1]benzoxepin-11-ylidene)methyl]-3-(3-morpholin-4-ylpropyl)-1H-benzimidazol-2-one has a molecular weight of 485.56 g/mol, XLogP of 4.67, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[(E)-(3-fluoro-6H-benzo[c][1]benzoxepin-11-ylidene)methyl]-3-(3-morpholin-4-ylpropyl)-1H-benzimidazol-2-one is sourced from PubChem (CID 10390656), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).