3,5-dichloro-N-(7,8-dimethoxy-5-phenoxy-1,2,4,5-tetrahydro-3-benzazepin-3-yl)benzamide

C25H24Cl2N2O4 — CID 19769428

IUPAC3,5-dichloro-N-(7,8-dimethoxy-5-phenoxy-1,2,4,5-tetrahydro-3-benzazepin-3-yl)benzamide
SMILESCOc1cc2c(cc1OC)C(Oc1ccccc1)CN(NC(=O)c1cc(Cl)cc(Cl)c1)CC2
InChIInChI=1S/C25H24Cl2N2O4/c1-31-22-12-16-8-9-29(28-25(30)17-10-18(26)13-19(27)11-17)15-24(21(16)14-23(22)32-2)33-20-6-4-3-5-7-20/h3-7,10-14,24H,8-9,15H2,1-2H3,(H,28,30)
InChIKeyKEFPRSPONOFYNG-UHFFFAOYSA-N
MW487.38 g/mol
LogP5.33
Rot. Bonds6

About 3,5-dichloro-N-(7,8-dimethoxy-5-phenoxy-1,2,4,5-tetrahydro-3-benzazepin-3-yl)benzamide

3,5-dichloro-N-(7,8-dimethoxy-5-phenoxy-1,2,4,5-tetrahydro-3-benzazepin-3-yl)benzamide (PubChem CID 19769428) has the molecular formula C25H24Cl2N2O4 and a molecular weight of 487.38 g/mol. Its IUPAC name is 3,5-dichloro-N-(7,8-dimethoxy-5-phenoxy-1,2,4,5-tetrahydro-3-benzazepin-3-yl)benzamide.

Molecular Properties

Compound Name3,5-dichloro-N-(7,8-dimethoxy-5-phenoxy-1,2,4,5-tetrahydro-3-benzazepin-3-yl)benzamide
PubChem CID19769428
Molecular FormulaC25H24Cl2N2O4
Molecular Weight487.38 g/mol
Exact Mass486.11
IUPAC Name3,5-dichloro-N-(7,8-dimethoxy-5-phenoxy-1,2,4,5-tetrahydro-3-benzazepin-3-yl)benzamide
SMILESCOc1cc2c(cc1OC)C(Oc1ccccc1)CN(NC(=O)c1cc(Cl)cc(Cl)c1)CC2
InChIInChI=1S/C25H24Cl2N2O4/c1-31-22-12-16-8-9-29(28-25(30)17-10-18(26)13-19(27)11-17)15-24(21(16)14-23(22)32-2)33-20-6-4-3-5-7-20/h3-7,10-14,24H,8-9,15H2,1-2H3,(H,28,30)
InChIKeyKEFPRSPONOFYNG-UHFFFAOYSA-N
XLogP5.33
TPSA60.03 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500487.38
LogP ≤ 55.33
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze 3,5-dichloro-N-(7,8-dimethoxy-5-phenoxy-1,2,4,5-tetrahydro-3-benzazepin-3-yl)benzamide with MolForge

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Related Compounds

but-2-enedioic acid;3-ethyl-7,8-dimethoxy-5-phenoxy-1,2,4,5-tetrahydro-3-benzazepine
CID 67930193
(3,5-dichlorophenyl)-[(1R)-6,7-dimethoxy-1-phenyl-3,4-dihydro-1H-isoquinolin-2-yl]methanone
CID 92772007
3-ethyl-5-(4-fluorophenoxy)-7,8-dimethoxy-1,2,4,5-tetrahydro-3-benzazepine;oxalic acid
CID 14349089
(4-chlorophenyl)-(6,7-dimethoxy-1-phenyl-3,4-dihydro-1H-isoquinolin-2-yl)methanone
CID 46095698
8-chloro-3-methyl-5-phenoxy-1,2,4,5-tetrahydro-3-benzazepine
CID 150757968
methyl 2-[(1R)-2-(3-chlorobenzoyl)-6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-1-yl]acetate
CID 8501761
methyl 1-(4-chlorophenyl)-6,7-dimethoxy-3,4-dihydro-1H-isoquinoline-2-carboxylate
CID 11847566
[(1R)-1-(2-chlorophenyl)-6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl]-phenylmethanone
CID 92770735
N-[(1R)-6,7-dimethoxy-1-methyl-3,4-dihydro-1H-isoquinoline-2-carbothioyl]benzamide
CID 1287775
(1R)-1-[[(4-chlorobenzoyl)amino]methyl]-6,7-dimethoxy-N-phenyl-3,4-dihydro-1H-isoquinoline-2-carboxamide
CID 93148378
N-[[(1R)-2-benzyl-6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-1-yl]methyl]-4-methoxybenzamide
CID 93148347
[(1R)-6,7-dimethoxy-1-phenyl-3,4-dihydro-1H-isoquinolin-2-yl]-(3-methoxyphenyl)methanone
CID 992902

Frequently Asked Questions

What is the IUPAC name of 3,5-dichloro-N-(7,8-dimethoxy-5-phenoxy-1,2,4,5-tetrahydro-3-benzazepin-3-yl)benzamide?
The IUPAC name of 3,5-dichloro-N-(7,8-dimethoxy-5-phenoxy-1,2,4,5-tetrahydro-3-benzazepin-3-yl)benzamide (CID 19769428) is 3,5-dichloro-N-(7,8-dimethoxy-5-phenoxy-1,2,4,5-tetrahydro-3-benzazepin-3-yl)benzamide.
What is the SMILES notation for 3,5-dichloro-N-(7,8-dimethoxy-5-phenoxy-1,2,4,5-tetrahydro-3-benzazepin-3-yl)benzamide?
The canonical SMILES for 3,5-dichloro-N-(7,8-dimethoxy-5-phenoxy-1,2,4,5-tetrahydro-3-benzazepin-3-yl)benzamide is COc1cc2c(cc1OC)C(Oc1ccccc1)CN(NC(=O)c1cc(Cl)cc(Cl)c1)CC2.
What is the InChIKey of 3,5-dichloro-N-(7,8-dimethoxy-5-phenoxy-1,2,4,5-tetrahydro-3-benzazepin-3-yl)benzamide?
The InChIKey is KEFPRSPONOFYNG-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H24Cl2N2O4/c1-31-22-12-16-8-9-29(28-25(30)17-10-18(26)13-19(27)11-17)15-24(21(16)14-23(22)32-2)33-20-6-4-3-5-7-20/h3-7,10-14,24H,8-9,15H2,1-2H3,(H,28,30).
What are the key properties of 3,5-dichloro-N-(7,8-dimethoxy-5-phenoxy-1,2,4,5-tetrahydro-3-benzazepin-3-yl)benzamide?
3,5-dichloro-N-(7,8-dimethoxy-5-phenoxy-1,2,4,5-tetrahydro-3-benzazepin-3-yl)benzamide has a molecular weight of 487.38 g/mol, XLogP of 5.33, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3,5-dichloro-N-(7,8-dimethoxy-5-phenoxy-1,2,4,5-tetrahydro-3-benzazepin-3-yl)benzamide is sourced from PubChem (CID 19769428), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).