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

C20H21BrN2O3 — CID 118096614

IUPAC9-bromo-N-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methyl]-4-methyl-2,5-dihydro-1-benzoxepine-7-carboxamide
SMILESCC1=CCOc2c(Br)cc(C(=O)NCc3c(C)cc(C)[nH]c3=O)cc2C1
InChIInChI=1S/C20H21BrN2O3/c1-11-4-5-26-18-14(6-11)8-15(9-17(18)21)19(24)22-10-16-12(2)7-13(3)23-20(16)25/h4,7-9H,5-6,10H2,1-3H3,(H,22,24)(H,23,25)
InChIKeyFKDNRFGIZCNPMK-UHFFFAOYSA-N
MW417.30 g/mol
LogP3.57
Rot. Bonds3

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

9-bromo-N-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methyl]-4-methyl-2,5-dihydro-1-benzoxepine-7-carboxamide (PubChem CID 118096614) has the molecular formula C20H21BrN2O3 and a molecular weight of 417.30 g/mol. Its IUPAC name is 9-bromo-N-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methyl]-4-methyl-2,5-dihydro-1-benzoxepine-7-carboxamide.

Molecular Properties

Compound Name9-bromo-N-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methyl]-4-methyl-2,5-dihydro-1-benzoxepine-7-carboxamide
PubChem CID118096614
Molecular FormulaC20H21BrN2O3
Molecular Weight417.30 g/mol
Exact Mass416.07
IUPAC Name9-bromo-N-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methyl]-4-methyl-2,5-dihydro-1-benzoxepine-7-carboxamide
SMILESCC1=CCOc2c(Br)cc(C(=O)NCc3c(C)cc(C)[nH]c3=O)cc2C1
InChIInChI=1S/C20H21BrN2O3/c1-11-4-5-26-18-14(6-11)8-15(9-17(18)21)19(24)22-10-16-12(2)7-13(3)23-20(16)25/h4,7-9H,5-6,10H2,1-3H3,(H,22,24)(H,23,25)
InChIKeyFKDNRFGIZCNPMK-UHFFFAOYSA-N
XLogP3.57
TPSA71.19 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500417.30
LogP ≤ 53.57
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 9-bromo-N-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methyl]-4-methyl-2,5-dihydro-1-benzoxepine-7-carboxamide 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 9-bromo-N-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methyl]-4-methyl-2,5-dihydro-1-benzoxepine-7-carboxamide?
The IUPAC name of 9-bromo-N-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methyl]-4-methyl-2,5-dihydro-1-benzoxepine-7-carboxamide (CID 118096614) is 9-bromo-N-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methyl]-4-methyl-2,5-dihydro-1-benzoxepine-7-carboxamide.
What is the SMILES notation for 9-bromo-N-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methyl]-4-methyl-2,5-dihydro-1-benzoxepine-7-carboxamide?
The canonical SMILES for 9-bromo-N-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methyl]-4-methyl-2,5-dihydro-1-benzoxepine-7-carboxamide is CC1=CCOc2c(Br)cc(C(=O)NCc3c(C)cc(C)[nH]c3=O)cc2C1.
What is the InChIKey of 9-bromo-N-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methyl]-4-methyl-2,5-dihydro-1-benzoxepine-7-carboxamide?
The InChIKey is FKDNRFGIZCNPMK-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21BrN2O3/c1-11-4-5-26-18-14(6-11)8-15(9-17(18)21)19(24)22-10-16-12(2)7-13(3)23-20(16)25/h4,7-9H,5-6,10H2,1-3H3,(H,22,24)(H,23,25).
What are the key properties of 9-bromo-N-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methyl]-4-methyl-2,5-dihydro-1-benzoxepine-7-carboxamide?
9-bromo-N-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methyl]-4-methyl-2,5-dihydro-1-benzoxepine-7-carboxamide has a molecular weight of 417.30 g/mol, XLogP of 3.57, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 9-bromo-N-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methyl]-4-methyl-2,5-dihydro-1-benzoxepine-7-carboxamide is sourced from PubChem (CID 118096614), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).