N-(2,3-dihydro-1H-inden-2-yl)-2-[5-[(3,4-dimethoxyphenyl)methyl]-7,8-dimethoxy-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]acetamide

C31H36N2O6 — CID 10230290

IUPACN-(2,3-dihydro-1H-inden-2-yl)-2-[5-[(3,4-dimethoxyphenyl)methyl]-7,8-dimethoxy-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]acetamide
SMILESCOc1ccc(CC2c3cc(OC)c(OC)cc3OCCN2CC(=O)NC2Cc3ccccc3C2)cc1OC
InChIInChI=1S/C31H36N2O6/c1-35-26-10-9-20(14-28(26)36-2)13-25-24-17-29(37-3)30(38-4)18-27(24)39-12-11-33(25)19-31(34)32-23-15-21-7-5-6-8-22(21)16-23/h5-10,14,17-18,23,25H,11-13,15-16,19H2,1-4H3,(H,32,34)
InChIKeyZJZWVHWOXORAAE-UHFFFAOYSA-N
MW532.64 g/mol
LogP3.98
Rot. Bonds9

About N-(2,3-dihydro-1H-inden-2-yl)-2-[5-[(3,4-dimethoxyphenyl)methyl]-7,8-dimethoxy-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]acetamide

N-(2,3-dihydro-1H-inden-2-yl)-2-[5-[(3,4-dimethoxyphenyl)methyl]-7,8-dimethoxy-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]acetamide (PubChem CID 10230290) has the molecular formula C31H36N2O6 and a molecular weight of 532.64 g/mol. Its IUPAC name is N-(2,3-dihydro-1H-inden-2-yl)-2-[5-[(3,4-dimethoxyphenyl)methyl]-7,8-dimethoxy-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]acetamide.

Molecular Properties

Compound NameN-(2,3-dihydro-1H-inden-2-yl)-2-[5-[(3,4-dimethoxyphenyl)methyl]-7,8-dimethoxy-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]acetamide
PubChem CID10230290
Molecular FormulaC31H36N2O6
Molecular Weight532.64 g/mol
Exact Mass532.26
IUPAC NameN-(2,3-dihydro-1H-inden-2-yl)-2-[5-[(3,4-dimethoxyphenyl)methyl]-7,8-dimethoxy-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]acetamide
SMILESCOc1ccc(CC2c3cc(OC)c(OC)cc3OCCN2CC(=O)NC2Cc3ccccc3C2)cc1OC
InChIInChI=1S/C31H36N2O6/c1-35-26-10-9-20(14-28(26)36-2)13-25-24-17-29(37-3)30(38-4)18-27(24)39-12-11-33(25)19-31(34)32-23-15-21-7-5-6-8-22(21)16-23/h5-10,14,17-18,23,25H,11-13,15-16,19H2,1-4H3,(H,32,34)
InChIKeyZJZWVHWOXORAAE-UHFFFAOYSA-N
XLogP3.98
TPSA78.49 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500532.64
LogP ≤ 53.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze N-(2,3-dihydro-1H-inden-2-yl)-2-[5-[(3,4-dimethoxyphenyl)methyl]-7,8-dimethoxy-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]acetamide with MolForge

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Related Compounds

N-(2,3-dihydro-1H-inden-2-yl)-2-[6,7-dimethoxy-1-[(2,3,4-trimethoxyphenyl)methyl]-3,4-dihydro-1H-isoquinolin-2-yl]acetamide
CID 22742821
N-[(1S)-2,3-dihydro-1H-inden-1-yl]-2-[(1S)-1-[(3,4-dimethoxyphenyl)methyl]-6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl]acetamide
CID 69039913
2-[1-[(3,4-dimethoxyphenyl)methyl]-6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl]-N-(2-methyl-1,2,3,4-tetrahydronaphthalen-1-yl)acetamide
CID 22742819
2-[1-[(3,4-dimethoxyphenyl)methyl]-6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl]-N-(3-methyl-2,3-dihydro-1H-inden-1-yl)acetamide
CID 22742622
2-[1-[(3-bromo-4-methoxyphenyl)methyl]-6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl]-N-(2-hydroxy-2,3-dihydro-1H-inden-1-yl)acetamide
CID 22742836
N-(2,3-dihydro-1H-inden-1-yl)-2-[1-[(3,4-dimethoxyphenyl)methyl]-7-ethoxy-6-methoxy-3,4-dihydro-1H-isoquinolin-2-yl]acetamide
CID 22742841
2-[1-[(3,4-dimethoxyphenyl)methyl]-6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl]-N-(6-methoxy-2,3-dihydro-1H-inden-1-yl)acetamide
CID 10864538
2-[7-(2-cyclopropylethoxy)-1-[(3,4-dimethoxyphenyl)methyl]-6-methoxy-3,4-dihydro-1H-isoquinolin-2-yl]-N-(2,3-dihydro-1H-inden-1-yl)acetamide
CID 142656794
2-[(1S)-1-[(3,4-dimethoxyphenyl)methyl]-6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl]-N-[methoxy(phenyl)methyl]acetamide
CID 139968420
2-[1-[(3,4-dimethoxyphenyl)methyl]-6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl]-N-[2-(4-methoxyphenyl)ethyl]acetamide
CID 22742567
N-benzyl-2-[1-[(3,4-dimethoxyphenyl)methyl]-7-ethoxy-6-methoxy-3,4-dihydro-1H-isoquinolin-2-yl]acetamide
CID 10185596
2-(1-benzyl-6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-N-(1,2,3,4-tetrahydronaphthalen-1-yl)acetamide
CID 22742765

Frequently Asked Questions

What is the IUPAC name of N-(2,3-dihydro-1H-inden-2-yl)-2-[5-[(3,4-dimethoxyphenyl)methyl]-7,8-dimethoxy-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]acetamide?
The IUPAC name of N-(2,3-dihydro-1H-inden-2-yl)-2-[5-[(3,4-dimethoxyphenyl)methyl]-7,8-dimethoxy-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]acetamide (CID 10230290) is N-(2,3-dihydro-1H-inden-2-yl)-2-[5-[(3,4-dimethoxyphenyl)methyl]-7,8-dimethoxy-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]acetamide.
What is the SMILES notation for N-(2,3-dihydro-1H-inden-2-yl)-2-[5-[(3,4-dimethoxyphenyl)methyl]-7,8-dimethoxy-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]acetamide?
The canonical SMILES for N-(2,3-dihydro-1H-inden-2-yl)-2-[5-[(3,4-dimethoxyphenyl)methyl]-7,8-dimethoxy-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]acetamide is COc1ccc(CC2c3cc(OC)c(OC)cc3OCCN2CC(=O)NC2Cc3ccccc3C2)cc1OC.
What is the InChIKey of N-(2,3-dihydro-1H-inden-2-yl)-2-[5-[(3,4-dimethoxyphenyl)methyl]-7,8-dimethoxy-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]acetamide?
The InChIKey is ZJZWVHWOXORAAE-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H36N2O6/c1-35-26-10-9-20(14-28(26)36-2)13-25-24-17-29(37-3)30(38-4)18-27(24)39-12-11-33(25)19-31(34)32-23-15-21-7-5-6-8-22(21)16-23/h5-10,14,17-18,23,25H,11-13,15-16,19H2,1-4H3,(H,32,34).
What are the key properties of N-(2,3-dihydro-1H-inden-2-yl)-2-[5-[(3,4-dimethoxyphenyl)methyl]-7,8-dimethoxy-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]acetamide?
N-(2,3-dihydro-1H-inden-2-yl)-2-[5-[(3,4-dimethoxyphenyl)methyl]-7,8-dimethoxy-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]acetamide has a molecular weight of 532.64 g/mol, XLogP of 3.98, 9 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2,3-dihydro-1H-inden-2-yl)-2-[5-[(3,4-dimethoxyphenyl)methyl]-7,8-dimethoxy-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]acetamide is sourced from PubChem (CID 10230290), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).