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

C30H34ClN3O2 — CID 66758244

IUPAC2-[11-[3-[4-(4-chlorophenyl)-3-methylpiperazin-1-yl]propylidene]-5H-[1]benzoxepino[3,4-b]pyridin-9-yl]propan-2-ol
SMILESCC1CN(CCC=C2c3cc(C(C)(C)O)ccc3OCc3ncccc32)CCN1c1ccc(Cl)cc1
InChIInChI=1S/C30H34ClN3O2/c1-21-19-33(16-17-34(21)24-11-9-23(31)10-12-24)15-5-7-25-26-6-4-14-32-28(26)20-36-29-13-8-22(18-27(25)29)30(2,3)35/h4,6-14,18,21,35H,5,15-17,19-20H2,1-3H3
InChIKeyXAVXWSSQQOQXHG-UHFFFAOYSA-N
MW504.07 g/mol
LogP5.89
Rot. Bonds5

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

2-[11-[3-[4-(4-chlorophenyl)-3-methylpiperazin-1-yl]propylidene]-5H-[1]benzoxepino[3,4-b]pyridin-9-yl]propan-2-ol (PubChem CID 66758244) has the molecular formula C30H34ClN3O2 and a molecular weight of 504.07 g/mol. Its IUPAC name is 2-[11-[3-[4-(4-chlorophenyl)-3-methylpiperazin-1-yl]propylidene]-5H-[1]benzoxepino[3,4-b]pyridin-9-yl]propan-2-ol.

Molecular Properties

Compound Name2-[11-[3-[4-(4-chlorophenyl)-3-methylpiperazin-1-yl]propylidene]-5H-[1]benzoxepino[3,4-b]pyridin-9-yl]propan-2-ol
PubChem CID66758244
Molecular FormulaC30H34ClN3O2
Molecular Weight504.07 g/mol
Exact Mass503.23
IUPAC Name2-[11-[3-[4-(4-chlorophenyl)-3-methylpiperazin-1-yl]propylidene]-5H-[1]benzoxepino[3,4-b]pyridin-9-yl]propan-2-ol
SMILESCC1CN(CCC=C2c3cc(C(C)(C)O)ccc3OCc3ncccc32)CCN1c1ccc(Cl)cc1
InChIInChI=1S/C30H34ClN3O2/c1-21-19-33(16-17-34(21)24-11-9-23(31)10-12-24)15-5-7-25-26-6-4-14-32-28(26)20-36-29-13-8-22(18-27(25)29)30(2,3)35/h4,6-14,18,21,35H,5,15-17,19-20H2,1-3H3
InChIKeyXAVXWSSQQOQXHG-UHFFFAOYSA-N
XLogP5.89
TPSA48.83 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500504.07
LogP ≤ 55.89
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-[11-[3-[4-(4-chlorophenyl)-3-methylpiperazin-1-yl]propylidene]-5H-[1]benzoxepino[3,4-b]pyridin-9-yl]propan-2-ol?
The IUPAC name of 2-[11-[3-[4-(4-chlorophenyl)-3-methylpiperazin-1-yl]propylidene]-5H-[1]benzoxepino[3,4-b]pyridin-9-yl]propan-2-ol (CID 66758244) is 2-[11-[3-[4-(4-chlorophenyl)-3-methylpiperazin-1-yl]propylidene]-5H-[1]benzoxepino[3,4-b]pyridin-9-yl]propan-2-ol.
What is the SMILES notation for 2-[11-[3-[4-(4-chlorophenyl)-3-methylpiperazin-1-yl]propylidene]-5H-[1]benzoxepino[3,4-b]pyridin-9-yl]propan-2-ol?
The canonical SMILES for 2-[11-[3-[4-(4-chlorophenyl)-3-methylpiperazin-1-yl]propylidene]-5H-[1]benzoxepino[3,4-b]pyridin-9-yl]propan-2-ol is CC1CN(CCC=C2c3cc(C(C)(C)O)ccc3OCc3ncccc32)CCN1c1ccc(Cl)cc1.
What is the InChIKey of 2-[11-[3-[4-(4-chlorophenyl)-3-methylpiperazin-1-yl]propylidene]-5H-[1]benzoxepino[3,4-b]pyridin-9-yl]propan-2-ol?
The InChIKey is XAVXWSSQQOQXHG-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H34ClN3O2/c1-21-19-33(16-17-34(21)24-11-9-23(31)10-12-24)15-5-7-25-26-6-4-14-32-28(26)20-36-29-13-8-22(18-27(25)29)30(2,3)35/h4,6-14,18,21,35H,5,15-17,19-20H2,1-3H3.
What are the key properties of 2-[11-[3-[4-(4-chlorophenyl)-3-methylpiperazin-1-yl]propylidene]-5H-[1]benzoxepino[3,4-b]pyridin-9-yl]propan-2-ol?
2-[11-[3-[4-(4-chlorophenyl)-3-methylpiperazin-1-yl]propylidene]-5H-[1]benzoxepino[3,4-b]pyridin-9-yl]propan-2-ol has a molecular weight of 504.07 g/mol, XLogP of 5.89, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[11-[3-[4-(4-chlorophenyl)-3-methylpiperazin-1-yl]propylidene]-5H-[1]benzoxepino[3,4-b]pyridin-9-yl]propan-2-ol is sourced from PubChem (CID 66758244), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).