ethyl 5-[2-(dimethylamino)ethyl]-6-oxo-8,10-di(propan-2-yl)benzo[b][1,4]benzoxazepine-3-carboxylate;hydrochloride

C26H35ClN2O4 — CID 20505159

IUPACethyl 5-[2-(dimethylamino)ethyl]-6-oxo-8,10-di(propan-2-yl)benzo[b][1,4]benzoxazepine-3-carboxylate;hydrochloride
SMILESCCOC(=O)c1ccc2c(c1)N(CCN(C)C)C(=O)c1cc(C(C)C)cc(C(C)C)c1O2.Cl
InChIInChI=1S/C26H34N2O4.ClH/c1-8-31-26(30)18-9-10-23-22(15-18)28(12-11-27(6)7)25(29)21-14-19(16(2)3)13-20(17(4)5)24(21)32-23;/h9-10,13-17H,8,11-12H2,1-7H3;1H
InChIKeyZSWZHUPDGGHIJW-UHFFFAOYSA-N
MW475.03 g/mol
LogP5.85
Rot. Bonds7

About ethyl 5-[2-(dimethylamino)ethyl]-6-oxo-8,10-di(propan-2-yl)benzo[b][1,4]benzoxazepine-3-carboxylate;hydrochloride

ethyl 5-[2-(dimethylamino)ethyl]-6-oxo-8,10-di(propan-2-yl)benzo[b][1,4]benzoxazepine-3-carboxylate;hydrochloride (PubChem CID 20505159) has the molecular formula C26H35ClN2O4 and a molecular weight of 475.03 g/mol. Its IUPAC name is ethyl 5-[2-(dimethylamino)ethyl]-6-oxo-8,10-di(propan-2-yl)benzo[b][1,4]benzoxazepine-3-carboxylate;hydrochloride.

Molecular Properties

Compound Nameethyl 5-[2-(dimethylamino)ethyl]-6-oxo-8,10-di(propan-2-yl)benzo[b][1,4]benzoxazepine-3-carboxylate;hydrochloride
PubChem CID20505159
Molecular FormulaC26H35ClN2O4
Molecular Weight475.03 g/mol
Exact Mass474.23
IUPAC Nameethyl 5-[2-(dimethylamino)ethyl]-6-oxo-8,10-di(propan-2-yl)benzo[b][1,4]benzoxazepine-3-carboxylate;hydrochloride
SMILESCCOC(=O)c1ccc2c(c1)N(CCN(C)C)C(=O)c1cc(C(C)C)cc(C(C)C)c1O2.Cl
InChIInChI=1S/C26H34N2O4.ClH/c1-8-31-26(30)18-9-10-23-22(15-18)28(12-11-27(6)7)25(29)21-14-19(16(2)3)13-20(17(4)5)24(21)32-23;/h9-10,13-17H,8,11-12H2,1-7H3;1H
InChIKeyZSWZHUPDGGHIJW-UHFFFAOYSA-N
XLogP5.85
TPSA59.08 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500475.03
LogP ≤ 55.85
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of ethyl 5-[2-(dimethylamino)ethyl]-6-oxo-8,10-di(propan-2-yl)benzo[b][1,4]benzoxazepine-3-carboxylate;hydrochloride?
The IUPAC name of ethyl 5-[2-(dimethylamino)ethyl]-6-oxo-8,10-di(propan-2-yl)benzo[b][1,4]benzoxazepine-3-carboxylate;hydrochloride (CID 20505159) is ethyl 5-[2-(dimethylamino)ethyl]-6-oxo-8,10-di(propan-2-yl)benzo[b][1,4]benzoxazepine-3-carboxylate;hydrochloride.
What is the SMILES notation for ethyl 5-[2-(dimethylamino)ethyl]-6-oxo-8,10-di(propan-2-yl)benzo[b][1,4]benzoxazepine-3-carboxylate;hydrochloride?
The canonical SMILES for ethyl 5-[2-(dimethylamino)ethyl]-6-oxo-8,10-di(propan-2-yl)benzo[b][1,4]benzoxazepine-3-carboxylate;hydrochloride is CCOC(=O)c1ccc2c(c1)N(CCN(C)C)C(=O)c1cc(C(C)C)cc(C(C)C)c1O2.Cl.
What is the InChIKey of ethyl 5-[2-(dimethylamino)ethyl]-6-oxo-8,10-di(propan-2-yl)benzo[b][1,4]benzoxazepine-3-carboxylate;hydrochloride?
The InChIKey is ZSWZHUPDGGHIJW-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H34N2O4.ClH/c1-8-31-26(30)18-9-10-23-22(15-18)28(12-11-27(6)7)25(29)21-14-19(16(2)3)13-20(17(4)5)24(21)32-23;/h9-10,13-17H,8,11-12H2,1-7H3;1H.
What are the key properties of ethyl 5-[2-(dimethylamino)ethyl]-6-oxo-8,10-di(propan-2-yl)benzo[b][1,4]benzoxazepine-3-carboxylate;hydrochloride?
ethyl 5-[2-(dimethylamino)ethyl]-6-oxo-8,10-di(propan-2-yl)benzo[b][1,4]benzoxazepine-3-carboxylate;hydrochloride has a molecular weight of 475.03 g/mol, XLogP of 5.85, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 5-[2-(dimethylamino)ethyl]-6-oxo-8,10-di(propan-2-yl)benzo[b][1,4]benzoxazepine-3-carboxylate;hydrochloride is sourced from PubChem (CID 20505159), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).