3-(aminomethyl)-4,6-dimethyl-1H-pyridin-2-one;9-bromo-3,4-dimethyl-2,5-dihydro-1-benzoxepine-7-carboxylic acid;9-bromo-N-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methyl]-3,4-dimethyl-2,5-dihydro-1-benzoxepine-7-carboxamide;hydrochloride

C42H49Br2ClN4O7 — CID 161087450

About 3-(aminomethyl)-4,6-dimethyl-1H-pyridin-2-one;9-bromo-3,4-dimethyl-2,5-dihydro-1-benzoxepine-7-carboxylic acid;9-bromo-N-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methyl]-3,4-dimethyl-2,5-dihydro-1-benzoxepine-7-carboxamide;hydrochloride

3-(aminomethyl)-4,6-dimethyl-1H-pyridin-2-one;9-bromo-3,4-dimethyl-2,5-dihydro-1-benzoxepine-7-carboxylic acid;9-bromo-N-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methyl]-3,4-dimethyl-2,5-dihydro-1-benzoxepine-7-carboxamide;hydrochloride (PubChem CID 161087450) has the molecular formula C42H49Br2ClN4O7 and a molecular weight of 917.14 g/mol. Its IUPAC name is 3-(aminomethyl)-4,6-dimethyl-1H-pyridin-2-one;9-bromo-3,4-dimethyl-2,5-dihydro-1-benzoxepine-7-carboxylic acid;9-bromo-N-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methyl]-3,4-dimethyl-2,5-dihydro-1-benzoxepine-7-carboxamide;hydrochloride.

Molecular Properties

• Compound Name: 3-(aminomethyl)-4,6-dimethyl-1H-pyridin-2-one;9-bromo-3,4-dimethyl-2,5-dihydro-1-benzoxepine-7-carboxylic acid;9-bromo-N-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methyl]-3,4-dimethyl-2,5-dihydro-1-benzoxepine-7-carboxamide;hydrochloride
• PubChem CID: 161087450
• Molecular Formula: C42H49Br2ClN4O7
• Molecular Weight: 917.14 g/mol
• Exact Mass: 914.17
• IUPAC Name: 3-(aminomethyl)-4,6-dimethyl-1H-pyridin-2-one;9-bromo-3,4-dimethyl-2,5-dihydro-1-benzoxepine-7-carboxylic acid;9-bromo-N-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methyl]-3,4-dimethyl-2,5-dihydro-1-benzoxepine-7-carboxamide;hydrochloride
• SMILES: CC1=C(C)Cc2cc(C(=O)NCc3c(C)cc(C)[nH]c3=O)cc(Br)c2OC1.CC1=C(C)Cc2cc(C(=O)O)cc(Br)c2OC1.Cc1cc(C)c(CN)c(=O)[nH]1.Cl
• InChI: InChI=1S/C21H23BrN2O3.C13H13BrO3.C8H12N2O.ClH/c1-11-6-15-7-16(8-18(22)19(15)27-10-13(11)3)20(25)23-9-17-12(2)5-14(4)24-21(17)26;1-7-3-9-4-10(13(15)16)5-11(14)12(9)17-6-8(7)2;1-5-3-6(2)10-8(11)7(5)4-9;/h5,7-8H,6,9-10H2,1-4H3,(H,23,25)(H,24,26);4-5H,3,6H2,1-2H3,(H,15,16);3H,4,9H2,1-2H3,(H,10,11);1H
• InChIKey: KEQCUJUFRCAUJZ-UHFFFAOYSA-N
• XLogP: 8.25
• TPSA: 176.60 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 7
• Rotatable Bonds: 5
• Heavy Atoms: 56
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	917.14
LogP ≤ 5	8.25
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 3-(aminomethyl)-4,6-dimethyl-1H-pyridin-2-one;9-bromo-3,4-dimethyl-2,5-dihydro-1-benzoxepine-7-carboxylic acid;9-bromo-N-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methyl]-3,4-dimethyl-2,5-dihydro-1-benzoxepine-7-carboxamide;hydrochloride?

The IUPAC name of 3-(aminomethyl)-4,6-dimethyl-1H-pyridin-2-one;9-bromo-3,4-dimethyl-2,5-dihydro-1-benzoxepine-7-carboxylic acid;9-bromo-N-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methyl]-3,4-dimethyl-2,5-dihydro-1-benzoxepine-7-carboxamide;hydrochloride (CID 161087450) is 3-(aminomethyl)-4,6-dimethyl-1H-pyridin-2-one;9-bromo-3,4-dimethyl-2,5-dihydro-1-benzoxepine-7-carboxylic acid;9-bromo-N-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methyl]-3,4-dimethyl-2,5-dihydro-1-benzoxepine-7-carboxamide;hydrochloride.

What is the SMILES notation for 3-(aminomethyl)-4,6-dimethyl-1H-pyridin-2-one;9-bromo-3,4-dimethyl-2,5-dihydro-1-benzoxepine-7-carboxylic acid;9-bromo-N-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methyl]-3,4-dimethyl-2,5-dihydro-1-benzoxepine-7-carboxamide;hydrochloride?

The canonical SMILES for 3-(aminomethyl)-4,6-dimethyl-1H-pyridin-2-one;9-bromo-3,4-dimethyl-2,5-dihydro-1-benzoxepine-7-carboxylic acid;9-bromo-N-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methyl]-3,4-dimethyl-2,5-dihydro-1-benzoxepine-7-carboxamide;hydrochloride is CC1=C(C)Cc2cc(C(=O)NCc3c(C)cc(C)[nH]c3=O)cc(Br)c2OC1.CC1=C(C)Cc2cc(C(=O)O)cc(Br)c2OC1.Cc1cc(C)c(CN)c(=O)[nH]1.Cl.

What is the InChIKey of 3-(aminomethyl)-4,6-dimethyl-1H-pyridin-2-one;9-bromo-3,4-dimethyl-2,5-dihydro-1-benzoxepine-7-carboxylic acid;9-bromo-N-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methyl]-3,4-dimethyl-2,5-dihydro-1-benzoxepine-7-carboxamide;hydrochloride?

The InChIKey is KEQCUJUFRCAUJZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23BrN2O3.C13H13BrO3.C8H12N2O.ClH/c1-11-6-15-7-16(8-18(22)19(15)27-10-13(11)3)20(25)23-9-17-12(2)5-14(4)24-21(17)26;1-7-3-9-4-10(13(15)16)5-11(14)12(9)17-6-8(7)2;1-5-3-6(2)10-8(11)7(5)4-9;/h5,7-8H,6,9-10H2,1-4H3,(H,23,25)(H,24,26);4-5H,3,6H2,1-2H3,(H,15,16);3H,4,9H2,1-2H3,(H,10,11);1H.

What are the key properties of 3-(aminomethyl)-4,6-dimethyl-1H-pyridin-2-one;9-bromo-3,4-dimethyl-2,5-dihydro-1-benzoxepine-7-carboxylic acid;9-bromo-N-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methyl]-3,4-dimethyl-2,5-dihydro-1-benzoxepine-7-carboxamide;hydrochloride?

3-(aminomethyl)-4,6-dimethyl-1H-pyridin-2-one;9-bromo-3,4-dimethyl-2,5-dihydro-1-benzoxepine-7-carboxylic acid;9-bromo-N-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methyl]-3,4-dimethyl-2,5-dihydro-1-benzoxepine-7-carboxamide;hydrochloride has a molecular weight of 917.14 g/mol, XLogP of 8.25, 5 rotatable bonds, 5 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 3-(aminomethyl)-4,6-dimethyl-1H-pyridin-2-one;9-bromo-3,4-dimethyl-2,5-dihydro-1-benzoxepine-7-carboxylic acid;9-bromo-N-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methyl]-3,4-dimethyl-2,5-dihydro-1-benzoxepine-7-carboxamide;hydrochloride is sourced from PubChem (CID 161087450), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).