7-(3,4-dimethoxyphenyl)-N-(2-piperidin-1-ylethyl)-4-propanoyl-3,5-dihydro-2H-1,4-benzoxazepine-9-carboxamide;hydrochloride

C28H38ClN3O5 — CID 134152464

IUPAC7-(3,4-dimethoxyphenyl)-N-(2-piperidin-1-ylethyl)-4-propanoyl-3,5-dihydro-2H-1,4-benzoxazepine-9-carboxamide;hydrochloride
SMILESCCC(=O)N1CCOc2c(cc(-c3ccc(OC)c(OC)c3)cc2C(=O)NCCN2CCCCC2)C1.Cl
InChIInChI=1S/C28H37N3O5.ClH/c1-4-26(32)31-14-15-36-27-22(19-31)16-21(20-8-9-24(34-2)25(18-20)35-3)17-23(27)28(33)29-10-13-30-11-6-5-7-12-30;/h8-9,16-18H,4-7,10-15,19H2,1-3H3,(H,29,33);1H
InChIKeyIXLRBNZWVASULX-UHFFFAOYSA-N
MW532.08 g/mol
LogP4.14
Rot. Bonds8

About 7-(3,4-dimethoxyphenyl)-N-(2-piperidin-1-ylethyl)-4-propanoyl-3,5-dihydro-2H-1,4-benzoxazepine-9-carboxamide;hydrochloride

7-(3,4-dimethoxyphenyl)-N-(2-piperidin-1-ylethyl)-4-propanoyl-3,5-dihydro-2H-1,4-benzoxazepine-9-carboxamide;hydrochloride (PubChem CID 134152464) has the molecular formula C28H38ClN3O5 and a molecular weight of 532.08 g/mol. Its IUPAC name is 7-(3,4-dimethoxyphenyl)-N-(2-piperidin-1-ylethyl)-4-propanoyl-3,5-dihydro-2H-1,4-benzoxazepine-9-carboxamide;hydrochloride.

Molecular Properties

Compound Name7-(3,4-dimethoxyphenyl)-N-(2-piperidin-1-ylethyl)-4-propanoyl-3,5-dihydro-2H-1,4-benzoxazepine-9-carboxamide;hydrochloride
PubChem CID134152464
Molecular FormulaC28H38ClN3O5
Molecular Weight532.08 g/mol
Exact Mass531.25
IUPAC Name7-(3,4-dimethoxyphenyl)-N-(2-piperidin-1-ylethyl)-4-propanoyl-3,5-dihydro-2H-1,4-benzoxazepine-9-carboxamide;hydrochloride
SMILESCCC(=O)N1CCOc2c(cc(-c3ccc(OC)c(OC)c3)cc2C(=O)NCCN2CCCCC2)C1.Cl
InChIInChI=1S/C28H37N3O5.ClH/c1-4-26(32)31-14-15-36-27-22(19-31)16-21(20-8-9-24(34-2)25(18-20)35-3)17-23(27)28(33)29-10-13-30-11-6-5-7-12-30;/h8-9,16-18H,4-7,10-15,19H2,1-3H3,(H,29,33);1H
InChIKeyIXLRBNZWVASULX-UHFFFAOYSA-N
XLogP4.14
TPSA80.34 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500532.08
LogP ≤ 54.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze 7-(3,4-dimethoxyphenyl)-N-(2-piperidin-1-ylethyl)-4-propanoyl-3,5-dihydro-2H-1,4-benzoxazepine-9-carboxamide;hydrochloride with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 7-(3,4-dimethoxyphenyl)-N-(2-piperidin-1-ylethyl)-4-propanoyl-3,5-dihydro-2H-1,4-benzoxazepine-9-carboxamide;hydrochloride?
The IUPAC name of 7-(3,4-dimethoxyphenyl)-N-(2-piperidin-1-ylethyl)-4-propanoyl-3,5-dihydro-2H-1,4-benzoxazepine-9-carboxamide;hydrochloride (CID 134152464) is 7-(3,4-dimethoxyphenyl)-N-(2-piperidin-1-ylethyl)-4-propanoyl-3,5-dihydro-2H-1,4-benzoxazepine-9-carboxamide;hydrochloride.
What is the SMILES notation for 7-(3,4-dimethoxyphenyl)-N-(2-piperidin-1-ylethyl)-4-propanoyl-3,5-dihydro-2H-1,4-benzoxazepine-9-carboxamide;hydrochloride?
The canonical SMILES for 7-(3,4-dimethoxyphenyl)-N-(2-piperidin-1-ylethyl)-4-propanoyl-3,5-dihydro-2H-1,4-benzoxazepine-9-carboxamide;hydrochloride is CCC(=O)N1CCOc2c(cc(-c3ccc(OC)c(OC)c3)cc2C(=O)NCCN2CCCCC2)C1.Cl.
What is the InChIKey of 7-(3,4-dimethoxyphenyl)-N-(2-piperidin-1-ylethyl)-4-propanoyl-3,5-dihydro-2H-1,4-benzoxazepine-9-carboxamide;hydrochloride?
The InChIKey is IXLRBNZWVASULX-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H37N3O5.ClH/c1-4-26(32)31-14-15-36-27-22(19-31)16-21(20-8-9-24(34-2)25(18-20)35-3)17-23(27)28(33)29-10-13-30-11-6-5-7-12-30;/h8-9,16-18H,4-7,10-15,19H2,1-3H3,(H,29,33);1H.
What are the key properties of 7-(3,4-dimethoxyphenyl)-N-(2-piperidin-1-ylethyl)-4-propanoyl-3,5-dihydro-2H-1,4-benzoxazepine-9-carboxamide;hydrochloride?
7-(3,4-dimethoxyphenyl)-N-(2-piperidin-1-ylethyl)-4-propanoyl-3,5-dihydro-2H-1,4-benzoxazepine-9-carboxamide;hydrochloride has a molecular weight of 532.08 g/mol, XLogP of 4.14, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 7-(3,4-dimethoxyphenyl)-N-(2-piperidin-1-ylethyl)-4-propanoyl-3,5-dihydro-2H-1,4-benzoxazepine-9-carboxamide;hydrochloride is sourced from PubChem (CID 134152464), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).