(3R,4R)-4-[2-amino-5-[(E)-(3,7-difluoro-6H-benzo[c][1]benzoxepin-11-ylidene)methyl]benzimidazol-1-yl]-1-methylpyrrolidin-3-ol

C27H24F2N4O2 — CID 67574376

IUPAC(3R,4R)-4-[2-amino-5-[(E)-(3,7-difluoro-6H-benzo[c][1]benzoxepin-11-ylidene)methyl]benzimidazol-1-yl]-1-methylpyrrolidin-3-ol
SMILESCN1C[C@@H](O)[C@H](n2c(N)nc3cc(/C=C4/c5ccc(F)cc5OCc5c(F)cccc54)ccc32)C1
InChIInChI=1S/C27H24F2N4O2/c1-32-12-24(25(34)13-32)33-23-8-5-15(10-22(23)31-27(33)30)9-19-17-3-2-4-21(29)20(17)14-35-26-11-16(28)6-7-18(19)26/h2-11,24-25,34H,12-14H2,1H3,(H2,30,31)/b19-9+/t24-,25-/m1/s1
InChIKeyFNIUUGYHAPRVDT-RYJWVJRXSA-N
MW474.51 g/mol
LogP4.23
Rot. Bonds2

About (3R,4R)-4-[2-amino-5-[(E)-(3,7-difluoro-6H-benzo[c][1]benzoxepin-11-ylidene)methyl]benzimidazol-1-yl]-1-methylpyrrolidin-3-ol

(3R,4R)-4-[2-amino-5-[(E)-(3,7-difluoro-6H-benzo[c][1]benzoxepin-11-ylidene)methyl]benzimidazol-1-yl]-1-methylpyrrolidin-3-ol (PubChem CID 67574376) has the molecular formula C27H24F2N4O2 and a molecular weight of 474.51 g/mol. Its IUPAC name is (3R,4R)-4-[2-amino-5-[(E)-(3,7-difluoro-6H-benzo[c][1]benzoxepin-11-ylidene)methyl]benzimidazol-1-yl]-1-methylpyrrolidin-3-ol.

Molecular Properties

Compound Name(3R,4R)-4-[2-amino-5-[(E)-(3,7-difluoro-6H-benzo[c][1]benzoxepin-11-ylidene)methyl]benzimidazol-1-yl]-1-methylpyrrolidin-3-ol
PubChem CID67574376
Molecular FormulaC27H24F2N4O2
Molecular Weight474.51 g/mol
Exact Mass474.19
IUPAC Name(3R,4R)-4-[2-amino-5-[(E)-(3,7-difluoro-6H-benzo[c][1]benzoxepin-11-ylidene)methyl]benzimidazol-1-yl]-1-methylpyrrolidin-3-ol
SMILESCN1C[C@@H](O)[C@H](n2c(N)nc3cc(/C=C4/c5ccc(F)cc5OCc5c(F)cccc54)ccc32)C1
InChIInChI=1S/C27H24F2N4O2/c1-32-12-24(25(34)13-32)33-23-8-5-15(10-22(23)31-27(33)30)9-19-17-3-2-4-21(29)20(17)14-35-26-11-16(28)6-7-18(19)26/h2-11,24-25,34H,12-14H2,1H3,(H2,30,31)/b19-9+/t24-,25-/m1/s1
InChIKeyFNIUUGYHAPRVDT-RYJWVJRXSA-N
XLogP4.23
TPSA76.54 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500474.51
LogP ≤ 54.23
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze (3R,4R)-4-[2-amino-5-[(E)-(3,7-difluoro-6H-benzo[c][1]benzoxepin-11-ylidene)methyl]benzimidazol-1-yl]-1-methylpyrrolidin-3-ol with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of (3R,4R)-4-[2-amino-5-[(E)-(3,7-difluoro-6H-benzo[c][1]benzoxepin-11-ylidene)methyl]benzimidazol-1-yl]-1-methylpyrrolidin-3-ol?
The IUPAC name of (3R,4R)-4-[2-amino-5-[(E)-(3,7-difluoro-6H-benzo[c][1]benzoxepin-11-ylidene)methyl]benzimidazol-1-yl]-1-methylpyrrolidin-3-ol (CID 67574376) is (3R,4R)-4-[2-amino-5-[(E)-(3,7-difluoro-6H-benzo[c][1]benzoxepin-11-ylidene)methyl]benzimidazol-1-yl]-1-methylpyrrolidin-3-ol.
What is the SMILES notation for (3R,4R)-4-[2-amino-5-[(E)-(3,7-difluoro-6H-benzo[c][1]benzoxepin-11-ylidene)methyl]benzimidazol-1-yl]-1-methylpyrrolidin-3-ol?
The canonical SMILES for (3R,4R)-4-[2-amino-5-[(E)-(3,7-difluoro-6H-benzo[c][1]benzoxepin-11-ylidene)methyl]benzimidazol-1-yl]-1-methylpyrrolidin-3-ol is CN1C[C@@H](O)[C@H](n2c(N)nc3cc(/C=C4/c5ccc(F)cc5OCc5c(F)cccc54)ccc32)C1.
What is the InChIKey of (3R,4R)-4-[2-amino-5-[(E)-(3,7-difluoro-6H-benzo[c][1]benzoxepin-11-ylidene)methyl]benzimidazol-1-yl]-1-methylpyrrolidin-3-ol?
The InChIKey is FNIUUGYHAPRVDT-RYJWVJRXSA-N. The full InChI is InChI=1S/C27H24F2N4O2/c1-32-12-24(25(34)13-32)33-23-8-5-15(10-22(23)31-27(33)30)9-19-17-3-2-4-21(29)20(17)14-35-26-11-16(28)6-7-18(19)26/h2-11,24-25,34H,12-14H2,1H3,(H2,30,31)/b19-9+/t24-,25-/m1/s1.
What are the key properties of (3R,4R)-4-[2-amino-5-[(E)-(3,7-difluoro-6H-benzo[c][1]benzoxepin-11-ylidene)methyl]benzimidazol-1-yl]-1-methylpyrrolidin-3-ol?
(3R,4R)-4-[2-amino-5-[(E)-(3,7-difluoro-6H-benzo[c][1]benzoxepin-11-ylidene)methyl]benzimidazol-1-yl]-1-methylpyrrolidin-3-ol has a molecular weight of 474.51 g/mol, XLogP of 4.23, 2 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,4R)-4-[2-amino-5-[(E)-(3,7-difluoro-6H-benzo[c][1]benzoxepin-11-ylidene)methyl]benzimidazol-1-yl]-1-methylpyrrolidin-3-ol is sourced from PubChem (CID 67574376), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).