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

C29H27BrN2O7 — CID 125430661

IUPACN-[4-(10-bromo-4-methoxy-7-methyl-8,9-dihydro-[1,3]dioxolo[4,5-h][3]benzazepine-6-carbonyl)phenyl]-3,4-dimethoxybenzamide
SMILESCOc1ccc(C(=O)Nc2ccc(C(=O)C3=Cc4c(c(Br)c5c(c4OC)OCO5)CCN3C)cc2)cc1OC
InChIInChI=1S/C29H27BrN2O7/c1-32-12-11-19-20(26(37-4)28-27(24(19)30)38-15-39-28)14-21(32)25(33)16-5-8-18(9-6-16)31-29(34)17-7-10-22(35-2)23(13-17)36-3/h5-10,13-14H,11-12,15H2,1-4H3,(H,31,34)
InChIKeyUZXLNABXEWBBMZ-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]-3,4-dimethoxybenzamide

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 (PubChem CID 125430661) 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]-3,4-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]-3,4-dimethoxybenzamide
PubChem CID125430661
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]-3,4-dimethoxybenzamide
SMILESCOc1ccc(C(=O)Nc2ccc(C(=O)C3=Cc4c(c(Br)c5c(c4OC)OCO5)CCN3C)cc2)cc1OC
InChIInChI=1S/C29H27BrN2O7/c1-32-12-11-19-20(26(37-4)28-27(24(19)30)38-15-39-28)14-21(32)25(33)16-5-8-18(9-6-16)31-29(34)17-7-10-22(35-2)23(13-17)36-3/h5-10,13-14H,11-12,15H2,1-4H3,(H,31,34)
InChIKeyUZXLNABXEWBBMZ-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]-1,3-benzodioxole-5-carboxamide
CID 125428493
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
N-[4-(7,8-dimethoxy-3-methyl-1,2-dihydro-3-benzazepine-4-carbonyl)phenyl]benzamide
CID 52905074
N-(4-bromophenyl)-3,4-dimethoxybenzamide
CID 855033
3,4-dimethoxy-N-[4-(2-morpholin-4-ylethylamino)phenyl]benzamide
CID 112981431
N-[4-(1,3-benzodioxol-5-ylamino)phenyl]-3,4-dimethoxybenzamide
CID 112989157
3,4-dimethoxy-N-[4-(4-methylpiperazine-1-carbonyl)phenyl]benzamide
CID 94646312
N-(3,4-dimethoxyphenyl)-1,3-benzodioxole-5-carboxamide
CID 16619123
N-(1-acetyl-3,4-dihydro-2H-quinolin-7-yl)-3,4-dimethoxybenzamide
CID 7586153
3,4-dimethoxy-N-[4-[4-(2-methoxyethyl)piperazin-1-yl]phenyl]benzamide
CID 110288135
N-[4-[[(5S)-4-methoxy-6-methyl-7,8-dihydro-5H-[1,3]dioxolo[4,5-g]isoquinolin-5-yl]methyl]phenyl]-1,3-benzodioxole-5-carboxamide
CID 125428739
N-[4-[(4-tert-butylbenzoyl)amino]phenyl]-3,4-dimethoxybenzamide
CID 15994045

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]-3,4-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]-3,4-dimethoxybenzamide (CID 125430661) is 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.
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]-3,4-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]-3,4-dimethoxybenzamide is COc1ccc(C(=O)Nc2ccc(C(=O)C3=Cc4c(c(Br)c5c(c4OC)OCO5)CCN3C)cc2)cc1OC.
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]-3,4-dimethoxybenzamide?
The InChIKey is UZXLNABXEWBBMZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H27BrN2O7/c1-32-12-11-19-20(26(37-4)28-27(24(19)30)38-15-39-28)14-21(32)25(33)16-5-8-18(9-6-16)31-29(34)17-7-10-22(35-2)23(13-17)36-3/h5-10,13-14H,11-12,15H2,1-4H3,(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]-3,4-dimethoxybenzamide?
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 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]-3,4-dimethoxybenzamide is sourced from PubChem (CID 125430661), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).