methyl 4-[[9-methoxy-7-(3-methoxyphenyl)-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]methyl]benzoate

C26H27NO5 — CID 42472518

IUPACmethyl 4-[[9-methoxy-7-(3-methoxyphenyl)-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]methyl]benzoate
SMILESCOC(=O)c1ccc(CN2CCOc3c(cc(-c4cccc(OC)c4)cc3OC)C2)cc1
InChIInChI=1S/C26H27NO5/c1-29-23-6-4-5-20(14-23)21-13-22-17-27(11-12-32-25(22)24(15-21)30-2)16-18-7-9-19(10-8-18)26(28)31-3/h4-10,13-15H,11-12,16-17H2,1-3H3
InChIKeyCTZAGIDCQSNIMY-UHFFFAOYSA-N
MW433.50 g/mol
LogP4.55
Rot. Bonds6

About methyl 4-[[9-methoxy-7-(3-methoxyphenyl)-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]methyl]benzoate

methyl 4-[[9-methoxy-7-(3-methoxyphenyl)-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]methyl]benzoate (PubChem CID 42472518) has the molecular formula C26H27NO5 and a molecular weight of 433.50 g/mol. Its IUPAC name is methyl 4-[[9-methoxy-7-(3-methoxyphenyl)-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]methyl]benzoate.

Molecular Properties

Compound Namemethyl 4-[[9-methoxy-7-(3-methoxyphenyl)-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]methyl]benzoate
PubChem CID42472518
Molecular FormulaC26H27NO5
Molecular Weight433.50 g/mol
Exact Mass433.19
IUPAC Namemethyl 4-[[9-methoxy-7-(3-methoxyphenyl)-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]methyl]benzoate
SMILESCOC(=O)c1ccc(CN2CCOc3c(cc(-c4cccc(OC)c4)cc3OC)C2)cc1
InChIInChI=1S/C26H27NO5/c1-29-23-6-4-5-20(14-23)21-13-22-17-27(11-12-32-25(22)24(15-21)30-2)16-18-7-9-19(10-8-18)26(28)31-3/h4-10,13-15H,11-12,16-17H2,1-3H3
InChIKeyCTZAGIDCQSNIMY-UHFFFAOYSA-N
XLogP4.55
TPSA57.23 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500433.50
LogP ≤ 54.55
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze methyl 4-[[9-methoxy-7-(3-methoxyphenyl)-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]methyl]benzoate with MolForge

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Related Compounds

4-[(4-chlorophenyl)methyl]-9-methoxy-7-(3-methoxyphenyl)-3,5-dihydro-2H-1,4-benzoxazepine
CID 42367193
9-methoxy-7-(3-methoxyphenyl)-4-[(2-methoxyphenyl)methyl]-3,5-dihydro-2H-1,4-benzoxazepine
CID 42436333
4-[(4-chlorophenyl)methyl]-9-methoxy-7-(4-methoxyphenyl)-3,5-dihydro-2H-1,4-benzoxazepine
CID 26358741
7-(2,6-dimethoxyphenyl)-9-methoxy-4-[(4-methylphenyl)methyl]-3,5-dihydro-2H-1,4-benzoxazepine
CID 42365521
7-(5-chloro-2-pyridinyl)-9-methoxy-4-[(3-methoxyphenyl)methyl]-3,5-dihydro-2H-1,4-benzoxazepine
CID 42273419
4-[3-(furan-2-yl)prop-2-enyl]-9-methoxy-7-(3-methoxyphenyl)-3,5-dihydro-2H-1,4-benzoxazepine
CID 74806398
4-(9H-fluoren-2-ylmethyl)-9-methoxy-7-pyridin-3-yl-3,5-dihydro-2H-1,4-benzoxazepine
CID 26282048
N-hydroxy-4-[(3-methoxyphenyl)methyl]-3,5-dihydro-2H-1,4-benzoxazepine-8-carboxamide
CID 172715872
N-[4-[[7-(3-chlorophenyl)-9-hydroxy-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]methyl]phenyl]acetamide
CID 26277902
methyl 4-(morpholin-4-ylmethyl)benzoate
CID 10466592
methyl 4-[[7-[(4-hydroxypiperidin-1-yl)methyl]-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]methyl]benzoate
CID 126463179
7-(3,4-dimethoxyphenyl)-9-methoxy-4-(3-methylbut-2-enyl)-3,5-dihydro-2H-1,4-benzoxazepine
CID 42417638

Frequently Asked Questions

What is the IUPAC name of methyl 4-[[9-methoxy-7-(3-methoxyphenyl)-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]methyl]benzoate?
The IUPAC name of methyl 4-[[9-methoxy-7-(3-methoxyphenyl)-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]methyl]benzoate (CID 42472518) is methyl 4-[[9-methoxy-7-(3-methoxyphenyl)-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]methyl]benzoate.
What is the SMILES notation for methyl 4-[[9-methoxy-7-(3-methoxyphenyl)-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]methyl]benzoate?
The canonical SMILES for methyl 4-[[9-methoxy-7-(3-methoxyphenyl)-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]methyl]benzoate is COC(=O)c1ccc(CN2CCOc3c(cc(-c4cccc(OC)c4)cc3OC)C2)cc1.
What is the InChIKey of methyl 4-[[9-methoxy-7-(3-methoxyphenyl)-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]methyl]benzoate?
The InChIKey is CTZAGIDCQSNIMY-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H27NO5/c1-29-23-6-4-5-20(14-23)21-13-22-17-27(11-12-32-25(22)24(15-21)30-2)16-18-7-9-19(10-8-18)26(28)31-3/h4-10,13-15H,11-12,16-17H2,1-3H3.
What are the key properties of methyl 4-[[9-methoxy-7-(3-methoxyphenyl)-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]methyl]benzoate?
methyl 4-[[9-methoxy-7-(3-methoxyphenyl)-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]methyl]benzoate has a molecular weight of 433.50 g/mol, XLogP of 4.55, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[[9-methoxy-7-(3-methoxyphenyl)-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]methyl]benzoate is sourced from PubChem (CID 42472518), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).