N-[4-(10-bromo-4-methoxy-7-methyl-8,9-dihydro-[1,3]dioxolo[4,5-h][3]benzazepine-6-carbonyl)phenyl]-2,6-dimethoxybenzamide

C29H27BrN2O7 — CID 125429271

IUPACN-[4-(10-bromo-4-methoxy-7-methyl-8,9-dihydro-[1,3]dioxolo[4,5-h][3]benzazepine-6-carbonyl)phenyl]-2,6-dimethoxybenzamide
SMILESCOc1cccc(OC)c1C(=O)Nc1ccc(C(=O)C2=Cc3c(c(Br)c4c(c3OC)OCO4)CCN2C)cc1
InChIInChI=1S/C29H27BrN2O7/c1-32-13-12-18-19(26(37-4)28-27(24(18)30)38-15-39-28)14-20(32)25(33)16-8-10-17(11-9-16)31-29(34)23-21(35-2)6-5-7-22(23)36-3/h5-11,14H,12-13,15H2,1-4H3,(H,31,34)
InChIKeyRONAGCHMUPIDBB-UHFFFAOYSA-N
MW595.45 g/mol
LogP5.17
Rot. Bonds7

About N-[4-(10-bromo-4-methoxy-7-methyl-8,9-dihydro-[1,3]dioxolo[4,5-h][3]benzazepine-6-carbonyl)phenyl]-2,6-dimethoxybenzamide

N-[4-(10-bromo-4-methoxy-7-methyl-8,9-dihydro-[1,3]dioxolo[4,5-h][3]benzazepine-6-carbonyl)phenyl]-2,6-dimethoxybenzamide (PubChem CID 125429271) has the molecular formula C29H27BrN2O7 and a molecular weight of 595.45 g/mol. Its IUPAC name is N-[4-(10-bromo-4-methoxy-7-methyl-8,9-dihydro-[1,3]dioxolo[4,5-h][3]benzazepine-6-carbonyl)phenyl]-2,6-dimethoxybenzamide.

Molecular Properties

Compound NameN-[4-(10-bromo-4-methoxy-7-methyl-8,9-dihydro-[1,3]dioxolo[4,5-h][3]benzazepine-6-carbonyl)phenyl]-2,6-dimethoxybenzamide
PubChem CID125429271
Molecular FormulaC29H27BrN2O7
Molecular Weight595.45 g/mol
Exact Mass594.10
IUPAC NameN-[4-(10-bromo-4-methoxy-7-methyl-8,9-dihydro-[1,3]dioxolo[4,5-h][3]benzazepine-6-carbonyl)phenyl]-2,6-dimethoxybenzamide
SMILESCOc1cccc(OC)c1C(=O)Nc1ccc(C(=O)C2=Cc3c(c(Br)c4c(c3OC)OCO4)CCN2C)cc1
InChIInChI=1S/C29H27BrN2O7/c1-32-13-12-18-19(26(37-4)28-27(24(18)30)38-15-39-28)14-20(32)25(33)16-8-10-17(11-9-16)31-29(34)23-21(35-2)6-5-7-22(23)36-3/h5-11,14H,12-13,15H2,1-4H3,(H,31,34)
InChIKeyRONAGCHMUPIDBB-UHFFFAOYSA-N
XLogP5.17
TPSA95.56 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500595.45
LogP ≤ 55.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Related Compounds

N-[4-(10-bromo-4-methoxy-7-methyl-8,9-dihydro-[1,3]dioxolo[4,5-h][3]benzazepine-6-carbonyl)phenyl]-3,4-dimethoxybenzamide
CID 125430661
N-[4-(10-bromo-4-methoxy-7-methyl-8,9-dihydro-[1,3]dioxolo[4,5-h][3]benzazepine-6-carbonyl)phenyl]-1,3-benzodioxole-5-carboxamide
CID 125428493
N-[4-(7,8-dimethoxy-3-methyl-1,2-dihydro-3-benzazepine-4-carbonyl)phenyl]benzamide
CID 52905074
N-(4-carbamoylphenyl)-2,6-dimethoxybenzamide
CID 4126051
(2R)-N-[5-(4-methoxy-7-methyl-8,9-dihydro-[1,3]dioxolo[4,5-h][3]benzazepine-6-carbonyl)-2-methylphenyl]oxolane-2-carboxamide
CID 96544180
3-(9-bromo-4-methoxy-6-methyl-7,8-dihydro-5H-[1,3]dioxolo[4,5-g]isoquinolin-5-yl)-6,7-dimethoxy-3H-2-benzofuran-1-one;ethane
CID 143955593
N-(4-iodophenyl)-2,6-dimethoxybenzamide
CID 1019212
N-(3-benzoyl-4-bromophenyl)-2,6-dimethoxybenzamide
CID 3350285
N-[4-(3,3-dimethylmorpholine-4-carbonyl)phenyl]-2,6-dimethoxybenzamide
CID 110352783
[(1S)-1-[(5R)-9-bromo-4-methoxy-6-methyl-7,8-dihydro-5H-[1,3]dioxolo[4,5-g]isoquinolin-5-yl]-5-methoxy-3-oxo-1H-2-benzofuran-4-yl] N-ethylcarbamate
CID 118728105
3-bromo-N-[4-[(2,6-dimethoxybenzoyl)amino]phenyl]-1-benzothiophene-2-carboxamide
CID 141470890
2,6-dimethoxy-N-[4-(1-methylpiperidin-4-yl)oxyphenyl]benzamide
CID 99970957

Frequently Asked Questions

What is the IUPAC name of N-[4-(10-bromo-4-methoxy-7-methyl-8,9-dihydro-[1,3]dioxolo[4,5-h][3]benzazepine-6-carbonyl)phenyl]-2,6-dimethoxybenzamide?
The IUPAC name of N-[4-(10-bromo-4-methoxy-7-methyl-8,9-dihydro-[1,3]dioxolo[4,5-h][3]benzazepine-6-carbonyl)phenyl]-2,6-dimethoxybenzamide (CID 125429271) is N-[4-(10-bromo-4-methoxy-7-methyl-8,9-dihydro-[1,3]dioxolo[4,5-h][3]benzazepine-6-carbonyl)phenyl]-2,6-dimethoxybenzamide.
What is the SMILES notation for N-[4-(10-bromo-4-methoxy-7-methyl-8,9-dihydro-[1,3]dioxolo[4,5-h][3]benzazepine-6-carbonyl)phenyl]-2,6-dimethoxybenzamide?
The canonical SMILES for N-[4-(10-bromo-4-methoxy-7-methyl-8,9-dihydro-[1,3]dioxolo[4,5-h][3]benzazepine-6-carbonyl)phenyl]-2,6-dimethoxybenzamide is COc1cccc(OC)c1C(=O)Nc1ccc(C(=O)C2=Cc3c(c(Br)c4c(c3OC)OCO4)CCN2C)cc1.
What is the InChIKey of N-[4-(10-bromo-4-methoxy-7-methyl-8,9-dihydro-[1,3]dioxolo[4,5-h][3]benzazepine-6-carbonyl)phenyl]-2,6-dimethoxybenzamide?
The InChIKey is RONAGCHMUPIDBB-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H27BrN2O7/c1-32-13-12-18-19(26(37-4)28-27(24(18)30)38-15-39-28)14-20(32)25(33)16-8-10-17(11-9-16)31-29(34)23-21(35-2)6-5-7-22(23)36-3/h5-11,14H,12-13,15H2,1-4H3,(H,31,34).
What are the key properties of N-[4-(10-bromo-4-methoxy-7-methyl-8,9-dihydro-[1,3]dioxolo[4,5-h][3]benzazepine-6-carbonyl)phenyl]-2,6-dimethoxybenzamide?
N-[4-(10-bromo-4-methoxy-7-methyl-8,9-dihydro-[1,3]dioxolo[4,5-h][3]benzazepine-6-carbonyl)phenyl]-2,6-dimethoxybenzamide has a molecular weight of 595.45 g/mol, XLogP of 5.17, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-(10-bromo-4-methoxy-7-methyl-8,9-dihydro-[1,3]dioxolo[4,5-h][3]benzazepine-6-carbonyl)phenyl]-2,6-dimethoxybenzamide is sourced from PubChem (CID 125429271), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).