propan-2-yl 2-[(11Z)-11-[3-(dimethylamino)propylidene]-6H-benzo[c][1]benzoxepin-2-yl]acetate;hydrochloride

C24H30ClNO3 — CID 175674397

IUPACpropan-2-yl 2-[(11Z)-11-[3-(dimethylamino)propylidene]-6H-benzo[c][1]benzoxepin-2-yl]acetate;hydrochloride
SMILESCC(C)OC(=O)Cc1ccc2c(c1)/C(=C\CCN(C)C)c1ccccc1CO2.Cl
InChIInChI=1S/C24H29NO3.ClH/c1-17(2)28-24(26)15-18-11-12-23-22(14-18)21(10-7-13-25(3)4)20-9-6-5-8-19(20)16-27-23;/h5-6,8-12,14,17H,7,13,15-16H2,1-4H3;1H/b21-10-;
InChIKeyZPWJVJPTYKSIQK-MWYWQVAJSA-N
MW415.96 g/mol
LogP4.88
Rot. Bonds6

About propan-2-yl 2-[(11Z)-11-[3-(dimethylamino)propylidene]-6H-benzo[c][1]benzoxepin-2-yl]acetate;hydrochloride

propan-2-yl 2-[(11Z)-11-[3-(dimethylamino)propylidene]-6H-benzo[c][1]benzoxepin-2-yl]acetate;hydrochloride (PubChem CID 175674397) has the molecular formula C24H30ClNO3 and a molecular weight of 415.96 g/mol. Its IUPAC name is propan-2-yl 2-[(11Z)-11-[3-(dimethylamino)propylidene]-6H-benzo[c][1]benzoxepin-2-yl]acetate;hydrochloride.

Molecular Properties

Compound Namepropan-2-yl 2-[(11Z)-11-[3-(dimethylamino)propylidene]-6H-benzo[c][1]benzoxepin-2-yl]acetate;hydrochloride
PubChem CID175674397
Molecular FormulaC24H30ClNO3
Molecular Weight415.96 g/mol
Exact Mass415.19
IUPAC Namepropan-2-yl 2-[(11Z)-11-[3-(dimethylamino)propylidene]-6H-benzo[c][1]benzoxepin-2-yl]acetate;hydrochloride
SMILESCC(C)OC(=O)Cc1ccc2c(c1)/C(=C\CCN(C)C)c1ccccc1CO2.Cl
InChIInChI=1S/C24H29NO3.ClH/c1-17(2)28-24(26)15-18-11-12-23-22(14-18)21(10-7-13-25(3)4)20-9-6-5-8-19(20)16-27-23;/h5-6,8-12,14,17H,7,13,15-16H2,1-4H3;1H/b21-10-;
InChIKeyZPWJVJPTYKSIQK-MWYWQVAJSA-N
XLogP4.88
TPSA38.77 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500415.96
LogP ≤ 54.88
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of propan-2-yl 2-[(11Z)-11-[3-(dimethylamino)propylidene]-6H-benzo[c][1]benzoxepin-2-yl]acetate;hydrochloride?
The IUPAC name of propan-2-yl 2-[(11Z)-11-[3-(dimethylamino)propylidene]-6H-benzo[c][1]benzoxepin-2-yl]acetate;hydrochloride (CID 175674397) is propan-2-yl 2-[(11Z)-11-[3-(dimethylamino)propylidene]-6H-benzo[c][1]benzoxepin-2-yl]acetate;hydrochloride.
What is the SMILES notation for propan-2-yl 2-[(11Z)-11-[3-(dimethylamino)propylidene]-6H-benzo[c][1]benzoxepin-2-yl]acetate;hydrochloride?
The canonical SMILES for propan-2-yl 2-[(11Z)-11-[3-(dimethylamino)propylidene]-6H-benzo[c][1]benzoxepin-2-yl]acetate;hydrochloride is CC(C)OC(=O)Cc1ccc2c(c1)/C(=C\CCN(C)C)c1ccccc1CO2.Cl.
What is the InChIKey of propan-2-yl 2-[(11Z)-11-[3-(dimethylamino)propylidene]-6H-benzo[c][1]benzoxepin-2-yl]acetate;hydrochloride?
The InChIKey is ZPWJVJPTYKSIQK-MWYWQVAJSA-N. The full InChI is InChI=1S/C24H29NO3.ClH/c1-17(2)28-24(26)15-18-11-12-23-22(14-18)21(10-7-13-25(3)4)20-9-6-5-8-19(20)16-27-23;/h5-6,8-12,14,17H,7,13,15-16H2,1-4H3;1H/b21-10-;.
What are the key properties of propan-2-yl 2-[(11Z)-11-[3-(dimethylamino)propylidene]-6H-benzo[c][1]benzoxepin-2-yl]acetate;hydrochloride?
propan-2-yl 2-[(11Z)-11-[3-(dimethylamino)propylidene]-6H-benzo[c][1]benzoxepin-2-yl]acetate;hydrochloride has a molecular weight of 415.96 g/mol, XLogP of 4.88, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for propan-2-yl 2-[(11Z)-11-[3-(dimethylamino)propylidene]-6H-benzo[c][1]benzoxepin-2-yl]acetate;hydrochloride is sourced from PubChem (CID 175674397), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).