6-[(E)-(3,8-difluoro-6H-benzo[c][1]benzoxepin-11-ylidene)methyl]-3-[(3R)-1-ethylpyrrolidin-3-yl]-1H-benzimidazol-2-one

About 6-[(E)-(3,8-difluoro-6H-benzo[c][1]benzoxepin-11-ylidene)methyl]-3-[(3R)-1-ethylpyrrolidin-3-yl]-1H-benzimidazol-2-one

6-[(E)-(3,8-difluoro-6H-benzo[c][1]benzoxepin-11-ylidene)methyl]-3-[(3R)-1-ethylpyrrolidin-3-yl]-1H-benzimidazol-2-one (PubChem CID 11385932) has the molecular formula C28H25F2N3O2 and a molecular weight of 473.52 g/mol. Its IUPAC name is 6-[(E)-(3,8-difluoro-6H-benzo[c][1]benzoxepin-11-ylidene)methyl]-3-[(3R)-1-ethylpyrrolidin-3-yl]-1H-benzimidazol-2-one.

Molecular Properties

Compound Name	6-[(E)-(3,8-difluoro-6H-benzo[c][1]benzoxepin-11-ylidene)methyl]-3-[(3R)-1-ethylpyrrolidin-3-yl]-1H-benzimidazol-2-one
PubChem CID	11385932
Molecular Formula	C28H25F2N3O2
Molecular Weight	473.52 g/mol
Exact Mass	473.19
IUPAC Name	6-[(E)-(3,8-difluoro-6H-benzo[c][1]benzoxepin-11-ylidene)methyl]-3-[(3R)-1-ethylpyrrolidin-3-yl]-1H-benzimidazol-2-one
SMILES	CCN1CC[C@@H](n2c(=O)[nH]c3cc(/C=C4\c5ccc(F)cc5COc5cc(F)ccc54)ccc32)C1
InChI	InChI=1S/C28H25F2N3O2/c1-2-32-10-9-21(15-32)33-26-8-3-17(12-25(26)31-28(33)34)11-24-22-6-4-19(29)13-18(22)16-35-27-14-20(30)5-7-23(24)27/h3-8,11-14,21H,2,9-10,15-16H2,1H3,(H,31,34)/b24-11+/t21-/m1/s1
InChIKey	IZVZCTSIOJTVNP-RTMRUCDXSA-N
XLogP	5.36
TPSA	50.26 Å²
H-Bond Donors	1
H-Bond Acceptors	4
Rotatable Bonds	3
Heavy Atoms	35
Complexity	—

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	473.52
LogP ≤ 5	5.36
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

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

Related Compounds

Frequently Asked Questions

What is the IUPAC name of 6-[(E)-(3,8-difluoro-6H-benzo[c][1]benzoxepin-11-ylidene)methyl]-3-[(3R)-1-ethylpyrrolidin-3-yl]-1H-benzimidazol-2-one?

The IUPAC name of 6-[(E)-(3,8-difluoro-6H-benzo[c][1]benzoxepin-11-ylidene)methyl]-3-[(3R)-1-ethylpyrrolidin-3-yl]-1H-benzimidazol-2-one (CID 11385932) is 6-[(E)-(3,8-difluoro-6H-benzo[c][1]benzoxepin-11-ylidene)methyl]-3-[(3R)-1-ethylpyrrolidin-3-yl]-1H-benzimidazol-2-one.

What is the SMILES notation for 6-[(E)-(3,8-difluoro-6H-benzo[c][1]benzoxepin-11-ylidene)methyl]-3-[(3R)-1-ethylpyrrolidin-3-yl]-1H-benzimidazol-2-one?

The canonical SMILES for 6-[(E)-(3,8-difluoro-6H-benzo[c][1]benzoxepin-11-ylidene)methyl]-3-[(3R)-1-ethylpyrrolidin-3-yl]-1H-benzimidazol-2-one is CCN1CC[C@@H](n2c(=O)[nH]c3cc(/C=C4\c5ccc(F)cc5COc5cc(F)ccc54)ccc32)C1.

What is the InChIKey of 6-[(E)-(3,8-difluoro-6H-benzo[c][1]benzoxepin-11-ylidene)methyl]-3-[(3R)-1-ethylpyrrolidin-3-yl]-1H-benzimidazol-2-one?

The InChIKey is IZVZCTSIOJTVNP-RTMRUCDXSA-N. The full InChI is InChI=1S/C28H25F2N3O2/c1-2-32-10-9-21(15-32)33-26-8-3-17(12-25(26)31-28(33)34)11-24-22-6-4-19(29)13-18(22)16-35-27-14-20(30)5-7-23(24)27/h3-8,11-14,21H,2,9-10,15-16H2,1H3,(H,31,34)/b24-11+/t21-/m1/s1.

What are the key properties of 6-[(E)-(3,8-difluoro-6H-benzo[c][1]benzoxepin-11-ylidene)methyl]-3-[(3R)-1-ethylpyrrolidin-3-yl]-1H-benzimidazol-2-one?

6-[(E)-(3,8-difluoro-6H-benzo[c][1]benzoxepin-11-ylidene)methyl]-3-[(3R)-1-ethylpyrrolidin-3-yl]-1H-benzimidazol-2-one has a molecular weight of 473.52 g/mol, XLogP of 5.36, 3 rotatable bonds, 1 hydrogen bond donors, and 4 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-[(3R)-1-ethylpyrrolidin-3-yl]-1H-benzimidazol-2-one is sourced from PubChem (CID 11385932), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).