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

C29H27F2N3O3 — CID 10323817

IUPAC6-[(E)-(3,8-difluoro-6H-benzo[c][1]benzoxepin-11-ylidene)methyl]-3-(3-morpholin-4-ylpropyl)-1H-benzimidazol-2-one
SMILESO=c1[nH]c2cc(/C=C3\c4ccc(F)cc4COc4cc(F)ccc43)ccc2n1CCCN1CCOCC1
InChIInChI=1S/C29H27F2N3O3/c30-21-3-5-23-20(16-21)18-37-28-17-22(31)4-6-24(28)25(23)14-19-2-7-27-26(15-19)32-29(35)34(27)9-1-8-33-10-12-36-13-11-33/h2-7,14-17H,1,8-13,18H2,(H,32,35)/b25-14+
InChIKeyKGKCRCNFZPFTRU-AFUMVMLFSA-N
MW503.55 g/mol
LogP4.81
Rot. Bonds5

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

6-[(E)-(3,8-difluoro-6H-benzo[c][1]benzoxepin-11-ylidene)methyl]-3-(3-morpholin-4-ylpropyl)-1H-benzimidazol-2-one (PubChem CID 10323817) has the molecular formula C29H27F2N3O3 and a molecular weight of 503.55 g/mol. Its IUPAC name is 6-[(E)-(3,8-difluoro-6H-benzo[c][1]benzoxepin-11-ylidene)methyl]-3-(3-morpholin-4-ylpropyl)-1H-benzimidazol-2-one.

Molecular Properties

Compound Name6-[(E)-(3,8-difluoro-6H-benzo[c][1]benzoxepin-11-ylidene)methyl]-3-(3-morpholin-4-ylpropyl)-1H-benzimidazol-2-one
PubChem CID10323817
Molecular FormulaC29H27F2N3O3
Molecular Weight503.55 g/mol
Exact Mass503.20
IUPAC Name6-[(E)-(3,8-difluoro-6H-benzo[c][1]benzoxepin-11-ylidene)methyl]-3-(3-morpholin-4-ylpropyl)-1H-benzimidazol-2-one
SMILESO=c1[nH]c2cc(/C=C3\c4ccc(F)cc4COc4cc(F)ccc43)ccc2n1CCCN1CCOCC1
InChIInChI=1S/C29H27F2N3O3/c30-21-3-5-23-20(16-21)18-37-28-17-22(31)4-6-24(28)25(23)14-19-2-7-27-26(15-19)32-29(35)34(27)9-1-8-33-10-12-36-13-11-33/h2-7,14-17H,1,8-13,18H2,(H,32,35)/b25-14+
InChIKeyKGKCRCNFZPFTRU-AFUMVMLFSA-N
XLogP4.81
TPSA59.49 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500503.55
LogP ≤ 54.81
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-(3-morpholin-4-ylpropyl)-1H-benzimidazol-2-one?
The IUPAC name of 6-[(E)-(3,8-difluoro-6H-benzo[c][1]benzoxepin-11-ylidene)methyl]-3-(3-morpholin-4-ylpropyl)-1H-benzimidazol-2-one (CID 10323817) is 6-[(E)-(3,8-difluoro-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)-(3,8-difluoro-6H-benzo[c][1]benzoxepin-11-ylidene)methyl]-3-(3-morpholin-4-ylpropyl)-1H-benzimidazol-2-one?
The canonical SMILES for 6-[(E)-(3,8-difluoro-6H-benzo[c][1]benzoxepin-11-ylidene)methyl]-3-(3-morpholin-4-ylpropyl)-1H-benzimidazol-2-one is O=c1[nH]c2cc(/C=C3\c4ccc(F)cc4COc4cc(F)ccc43)ccc2n1CCCN1CCOCC1.
What is the InChIKey of 6-[(E)-(3,8-difluoro-6H-benzo[c][1]benzoxepin-11-ylidene)methyl]-3-(3-morpholin-4-ylpropyl)-1H-benzimidazol-2-one?
The InChIKey is KGKCRCNFZPFTRU-AFUMVMLFSA-N. The full InChI is InChI=1S/C29H27F2N3O3/c30-21-3-5-23-20(16-21)18-37-28-17-22(31)4-6-24(28)25(23)14-19-2-7-27-26(15-19)32-29(35)34(27)9-1-8-33-10-12-36-13-11-33/h2-7,14-17H,1,8-13,18H2,(H,32,35)/b25-14+.
What are the key properties of 6-[(E)-(3,8-difluoro-6H-benzo[c][1]benzoxepin-11-ylidene)methyl]-3-(3-morpholin-4-ylpropyl)-1H-benzimidazol-2-one?
6-[(E)-(3,8-difluoro-6H-benzo[c][1]benzoxepin-11-ylidene)methyl]-3-(3-morpholin-4-ylpropyl)-1H-benzimidazol-2-one has a molecular weight of 503.55 g/mol, XLogP of 4.81, 5 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-(3-morpholin-4-ylpropyl)-1H-benzimidazol-2-one is sourced from PubChem (CID 10323817), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).