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

C26H21F2N3O2 — CID 91221560

IUPAC6-[(3,8-difluoro-6H-benzo[c][1]benzoxepin-11-ylidene)methyl]-3-[(3R)-pyrrolidin-3-yl]-1H-benzimidazol-2-one
SMILESO=c1[nH]c2cc(C=C3c4ccc(F)cc4COc4cc(F)ccc43)ccc2n1[C@@H]1CCNC1
InChIInChI=1S/C26H21F2N3O2/c27-17-2-4-20-16(11-17)14-33-25-12-18(28)3-5-21(25)22(20)9-15-1-6-24-23(10-15)30-26(32)31(24)19-7-8-29-13-19/h1-6,9-12,19,29H,7-8,13-14H2,(H,30,32)/t19-/m1/s1
InChIKeyJYHFPBLDMQHAIW-LJQANCHMSA-N
MW445.47 g/mol
LogP4.62
Rot. Bonds2

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

6-[(3,8-difluoro-6H-benzo[c][1]benzoxepin-11-ylidene)methyl]-3-[(3R)-pyrrolidin-3-yl]-1H-benzimidazol-2-one (PubChem CID 91221560) has the molecular formula C26H21F2N3O2 and a molecular weight of 445.47 g/mol. Its IUPAC name is 6-[(3,8-difluoro-6H-benzo[c][1]benzoxepin-11-ylidene)methyl]-3-[(3R)-pyrrolidin-3-yl]-1H-benzimidazol-2-one.

Molecular Properties

Compound Name6-[(3,8-difluoro-6H-benzo[c][1]benzoxepin-11-ylidene)methyl]-3-[(3R)-pyrrolidin-3-yl]-1H-benzimidazol-2-one
PubChem CID91221560
Molecular FormulaC26H21F2N3O2
Molecular Weight445.47 g/mol
Exact Mass445.16
IUPAC Name6-[(3,8-difluoro-6H-benzo[c][1]benzoxepin-11-ylidene)methyl]-3-[(3R)-pyrrolidin-3-yl]-1H-benzimidazol-2-one
SMILESO=c1[nH]c2cc(C=C3c4ccc(F)cc4COc4cc(F)ccc43)ccc2n1[C@@H]1CCNC1
InChIInChI=1S/C26H21F2N3O2/c27-17-2-4-20-16(11-17)14-33-25-12-18(28)3-5-21(25)22(20)9-15-1-6-24-23(10-15)30-26(32)31(24)19-7-8-29-13-19/h1-6,9-12,19,29H,7-8,13-14H2,(H,30,32)/t19-/m1/s1
InChIKeyJYHFPBLDMQHAIW-LJQANCHMSA-N
XLogP4.62
TPSA59.05 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500445.47
LogP ≤ 54.62
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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-[(3,8-difluoro-6H-benzo[c][1]benzoxepin-11-ylidene)methyl]-3-[(3R)-pyrrolidin-3-yl]-1H-benzimidazol-2-one?
The IUPAC name of 6-[(3,8-difluoro-6H-benzo[c][1]benzoxepin-11-ylidene)methyl]-3-[(3R)-pyrrolidin-3-yl]-1H-benzimidazol-2-one (CID 91221560) is 6-[(3,8-difluoro-6H-benzo[c][1]benzoxepin-11-ylidene)methyl]-3-[(3R)-pyrrolidin-3-yl]-1H-benzimidazol-2-one.
What is the SMILES notation for 6-[(3,8-difluoro-6H-benzo[c][1]benzoxepin-11-ylidene)methyl]-3-[(3R)-pyrrolidin-3-yl]-1H-benzimidazol-2-one?
The canonical SMILES for 6-[(3,8-difluoro-6H-benzo[c][1]benzoxepin-11-ylidene)methyl]-3-[(3R)-pyrrolidin-3-yl]-1H-benzimidazol-2-one is O=c1[nH]c2cc(C=C3c4ccc(F)cc4COc4cc(F)ccc43)ccc2n1[C@@H]1CCNC1.
What is the InChIKey of 6-[(3,8-difluoro-6H-benzo[c][1]benzoxepin-11-ylidene)methyl]-3-[(3R)-pyrrolidin-3-yl]-1H-benzimidazol-2-one?
The InChIKey is JYHFPBLDMQHAIW-LJQANCHMSA-N. The full InChI is InChI=1S/C26H21F2N3O2/c27-17-2-4-20-16(11-17)14-33-25-12-18(28)3-5-21(25)22(20)9-15-1-6-24-23(10-15)30-26(32)31(24)19-7-8-29-13-19/h1-6,9-12,19,29H,7-8,13-14H2,(H,30,32)/t19-/m1/s1.
What are the key properties of 6-[(3,8-difluoro-6H-benzo[c][1]benzoxepin-11-ylidene)methyl]-3-[(3R)-pyrrolidin-3-yl]-1H-benzimidazol-2-one?
6-[(3,8-difluoro-6H-benzo[c][1]benzoxepin-11-ylidene)methyl]-3-[(3R)-pyrrolidin-3-yl]-1H-benzimidazol-2-one has a molecular weight of 445.47 g/mol, XLogP of 4.62, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[(3,8-difluoro-6H-benzo[c][1]benzoxepin-11-ylidene)methyl]-3-[(3R)-pyrrolidin-3-yl]-1H-benzimidazol-2-one is sourced from PubChem (CID 91221560), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).