1-[(2R)-1-[2-ethoxyethyl(methyl)amino]propan-2-yl]-5-[(E)-(3-fluoro-6H-benzo[c][1]benzoxepin-11-ylidene)methyl]benzimidazol-2-amine

C30H33FN4O2 — CID 67574464

IUPAC1-[(2R)-1-[2-ethoxyethyl(methyl)amino]propan-2-yl]-5-[(E)-(3-fluoro-6H-benzo[c][1]benzoxepin-11-ylidene)methyl]benzimidazol-2-amine
SMILESCCOCCN(C)C[C@@H](C)n1c(N)nc2cc(/C=C3\c4ccccc4COc4cc(F)ccc43)ccc21
InChIInChI=1S/C30H33FN4O2/c1-4-36-14-13-34(3)18-20(2)35-28-12-9-21(16-27(28)33-30(35)32)15-26-24-8-6-5-7-22(24)19-37-29-17-23(31)10-11-25(26)29/h5-12,15-17,20H,4,13-14,18-19H2,1-3H3,(H2,32,33)/b26-15+/t20-/m1/s1
InChIKeyQQDPBBOCYGASAS-XYCMHOAJSA-N
MW500.62 g/mol
LogP5.77
Rot. Bonds8

About 1-[(2R)-1-[2-ethoxyethyl(methyl)amino]propan-2-yl]-5-[(E)-(3-fluoro-6H-benzo[c][1]benzoxepin-11-ylidene)methyl]benzimidazol-2-amine

1-[(2R)-1-[2-ethoxyethyl(methyl)amino]propan-2-yl]-5-[(E)-(3-fluoro-6H-benzo[c][1]benzoxepin-11-ylidene)methyl]benzimidazol-2-amine (PubChem CID 67574464) has the molecular formula C30H33FN4O2 and a molecular weight of 500.62 g/mol. Its IUPAC name is 1-[(2R)-1-[2-ethoxyethyl(methyl)amino]propan-2-yl]-5-[(E)-(3-fluoro-6H-benzo[c][1]benzoxepin-11-ylidene)methyl]benzimidazol-2-amine.

Molecular Properties

Compound Name1-[(2R)-1-[2-ethoxyethyl(methyl)amino]propan-2-yl]-5-[(E)-(3-fluoro-6H-benzo[c][1]benzoxepin-11-ylidene)methyl]benzimidazol-2-amine
PubChem CID67574464
Molecular FormulaC30H33FN4O2
Molecular Weight500.62 g/mol
Exact Mass500.26
IUPAC Name1-[(2R)-1-[2-ethoxyethyl(methyl)amino]propan-2-yl]-5-[(E)-(3-fluoro-6H-benzo[c][1]benzoxepin-11-ylidene)methyl]benzimidazol-2-amine
SMILESCCOCCN(C)C[C@@H](C)n1c(N)nc2cc(/C=C3\c4ccccc4COc4cc(F)ccc43)ccc21
InChIInChI=1S/C30H33FN4O2/c1-4-36-14-13-34(3)18-20(2)35-28-12-9-21(16-27(28)33-30(35)32)15-26-24-8-6-5-7-22(24)19-37-29-17-23(31)10-11-25(26)29/h5-12,15-17,20H,4,13-14,18-19H2,1-3H3,(H2,32,33)/b26-15+/t20-/m1/s1
InChIKeyQQDPBBOCYGASAS-XYCMHOAJSA-N
XLogP5.77
TPSA65.54 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500500.62
LogP ≤ 55.77
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-[(2R)-1-[2-ethoxyethyl(methyl)amino]propan-2-yl]-5-[(E)-(3-fluoro-6H-benzo[c][1]benzoxepin-11-ylidene)methyl]benzimidazol-2-amine?
The IUPAC name of 1-[(2R)-1-[2-ethoxyethyl(methyl)amino]propan-2-yl]-5-[(E)-(3-fluoro-6H-benzo[c][1]benzoxepin-11-ylidene)methyl]benzimidazol-2-amine (CID 67574464) is 1-[(2R)-1-[2-ethoxyethyl(methyl)amino]propan-2-yl]-5-[(E)-(3-fluoro-6H-benzo[c][1]benzoxepin-11-ylidene)methyl]benzimidazol-2-amine.
What is the SMILES notation for 1-[(2R)-1-[2-ethoxyethyl(methyl)amino]propan-2-yl]-5-[(E)-(3-fluoro-6H-benzo[c][1]benzoxepin-11-ylidene)methyl]benzimidazol-2-amine?
The canonical SMILES for 1-[(2R)-1-[2-ethoxyethyl(methyl)amino]propan-2-yl]-5-[(E)-(3-fluoro-6H-benzo[c][1]benzoxepin-11-ylidene)methyl]benzimidazol-2-amine is CCOCCN(C)C[C@@H](C)n1c(N)nc2cc(/C=C3\c4ccccc4COc4cc(F)ccc43)ccc21.
What is the InChIKey of 1-[(2R)-1-[2-ethoxyethyl(methyl)amino]propan-2-yl]-5-[(E)-(3-fluoro-6H-benzo[c][1]benzoxepin-11-ylidene)methyl]benzimidazol-2-amine?
The InChIKey is QQDPBBOCYGASAS-XYCMHOAJSA-N. The full InChI is InChI=1S/C30H33FN4O2/c1-4-36-14-13-34(3)18-20(2)35-28-12-9-21(16-27(28)33-30(35)32)15-26-24-8-6-5-7-22(24)19-37-29-17-23(31)10-11-25(26)29/h5-12,15-17,20H,4,13-14,18-19H2,1-3H3,(H2,32,33)/b26-15+/t20-/m1/s1.
What are the key properties of 1-[(2R)-1-[2-ethoxyethyl(methyl)amino]propan-2-yl]-5-[(E)-(3-fluoro-6H-benzo[c][1]benzoxepin-11-ylidene)methyl]benzimidazol-2-amine?
1-[(2R)-1-[2-ethoxyethyl(methyl)amino]propan-2-yl]-5-[(E)-(3-fluoro-6H-benzo[c][1]benzoxepin-11-ylidene)methyl]benzimidazol-2-amine has a molecular weight of 500.62 g/mol, XLogP of 5.77, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2R)-1-[2-ethoxyethyl(methyl)amino]propan-2-yl]-5-[(E)-(3-fluoro-6H-benzo[c][1]benzoxepin-11-ylidene)methyl]benzimidazol-2-amine is sourced from PubChem (CID 67574464), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).