2-[11-[3-[2-(4-chloroanilino)ethylamino]propylidene]-5H-[1]benzoxepino[3,4-b]pyridin-9-yl]propan-2-ol

C27H30ClN3O2 — CID 66758267

IUPAC2-[11-[3-[2-(4-chloroanilino)ethylamino]propylidene]-5H-[1]benzoxepino[3,4-b]pyridin-9-yl]propan-2-ol
SMILESCC(C)(O)c1ccc2c(c1)C(=CCCNCCNc1ccc(Cl)cc1)c1cccnc1CO2
InChIInChI=1S/C27H30ClN3O2/c1-27(2,32)19-7-12-26-24(17-19)22(23-6-4-14-31-25(23)18-33-26)5-3-13-29-15-16-30-21-10-8-20(28)9-11-21/h4-12,14,17,29-30,32H,3,13,15-16,18H2,1-2H3
InChIKeyTUIIJOVTWVZNLS-UHFFFAOYSA-N
MW464.01 g/mol
LogP5.38
Rot. Bonds8

About 2-[11-[3-[2-(4-chloroanilino)ethylamino]propylidene]-5H-[1]benzoxepino[3,4-b]pyridin-9-yl]propan-2-ol

2-[11-[3-[2-(4-chloroanilino)ethylamino]propylidene]-5H-[1]benzoxepino[3,4-b]pyridin-9-yl]propan-2-ol (PubChem CID 66758267) has the molecular formula C27H30ClN3O2 and a molecular weight of 464.01 g/mol. Its IUPAC name is 2-[11-[3-[2-(4-chloroanilino)ethylamino]propylidene]-5H-[1]benzoxepino[3,4-b]pyridin-9-yl]propan-2-ol.

Molecular Properties

Compound Name2-[11-[3-[2-(4-chloroanilino)ethylamino]propylidene]-5H-[1]benzoxepino[3,4-b]pyridin-9-yl]propan-2-ol
PubChem CID66758267
Molecular FormulaC27H30ClN3O2
Molecular Weight464.01 g/mol
Exact Mass463.20
IUPAC Name2-[11-[3-[2-(4-chloroanilino)ethylamino]propylidene]-5H-[1]benzoxepino[3,4-b]pyridin-9-yl]propan-2-ol
SMILESCC(C)(O)c1ccc2c(c1)C(=CCCNCCNc1ccc(Cl)cc1)c1cccnc1CO2
InChIInChI=1S/C27H30ClN3O2/c1-27(2,32)19-7-12-26-24(17-19)22(23-6-4-14-31-25(23)18-33-26)5-3-13-29-15-16-30-21-10-8-20(28)9-11-21/h4-12,14,17,29-30,32H,3,13,15-16,18H2,1-2H3
InChIKeyTUIIJOVTWVZNLS-UHFFFAOYSA-N
XLogP5.38
TPSA66.41 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500464.01
LogP ≤ 55.38
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[11-[3-[2-(4-chloroanilino)ethylamino]propylidene]-5H-[1]benzoxepino[3,4-b]pyridin-9-yl]propan-2-ol?
The IUPAC name of 2-[11-[3-[2-(4-chloroanilino)ethylamino]propylidene]-5H-[1]benzoxepino[3,4-b]pyridin-9-yl]propan-2-ol (CID 66758267) is 2-[11-[3-[2-(4-chloroanilino)ethylamino]propylidene]-5H-[1]benzoxepino[3,4-b]pyridin-9-yl]propan-2-ol.
What is the SMILES notation for 2-[11-[3-[2-(4-chloroanilino)ethylamino]propylidene]-5H-[1]benzoxepino[3,4-b]pyridin-9-yl]propan-2-ol?
The canonical SMILES for 2-[11-[3-[2-(4-chloroanilino)ethylamino]propylidene]-5H-[1]benzoxepino[3,4-b]pyridin-9-yl]propan-2-ol is CC(C)(O)c1ccc2c(c1)C(=CCCNCCNc1ccc(Cl)cc1)c1cccnc1CO2.
What is the InChIKey of 2-[11-[3-[2-(4-chloroanilino)ethylamino]propylidene]-5H-[1]benzoxepino[3,4-b]pyridin-9-yl]propan-2-ol?
The InChIKey is TUIIJOVTWVZNLS-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H30ClN3O2/c1-27(2,32)19-7-12-26-24(17-19)22(23-6-4-14-31-25(23)18-33-26)5-3-13-29-15-16-30-21-10-8-20(28)9-11-21/h4-12,14,17,29-30,32H,3,13,15-16,18H2,1-2H3.
What are the key properties of 2-[11-[3-[2-(4-chloroanilino)ethylamino]propylidene]-5H-[1]benzoxepino[3,4-b]pyridin-9-yl]propan-2-ol?
2-[11-[3-[2-(4-chloroanilino)ethylamino]propylidene]-5H-[1]benzoxepino[3,4-b]pyridin-9-yl]propan-2-ol has a molecular weight of 464.01 g/mol, XLogP of 5.38, 8 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[11-[3-[2-(4-chloroanilino)ethylamino]propylidene]-5H-[1]benzoxepino[3,4-b]pyridin-9-yl]propan-2-ol is sourced from PubChem (CID 66758267), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).