methyl 7-(3,4-dimethoxyphenyl)-4-propanoyl-3,5-dihydro-2H-1,4-benzoxazepine-9-carboxylate

C22H25NO6 — CID 134136210

IUPACmethyl 7-(3,4-dimethoxyphenyl)-4-propanoyl-3,5-dihydro-2H-1,4-benzoxazepine-9-carboxylate
SMILESCCC(=O)N1CCOc2c(cc(-c3ccc(OC)c(OC)c3)cc2C(=O)OC)C1
InChIInChI=1S/C22H25NO6/c1-5-20(24)23-8-9-29-21-16(13-23)10-15(11-17(21)22(25)28-4)14-6-7-18(26-2)19(12-14)27-3/h6-7,10-12H,5,8-9,13H2,1-4H3
InChIKeyNIGDHDLNQYFPQV-UHFFFAOYSA-N
MW399.44 g/mol
LogP3.29
Rot. Bonds5

About methyl 7-(3,4-dimethoxyphenyl)-4-propanoyl-3,5-dihydro-2H-1,4-benzoxazepine-9-carboxylate

methyl 7-(3,4-dimethoxyphenyl)-4-propanoyl-3,5-dihydro-2H-1,4-benzoxazepine-9-carboxylate (PubChem CID 134136210) has the molecular formula C22H25NO6 and a molecular weight of 399.44 g/mol. Its IUPAC name is methyl 7-(3,4-dimethoxyphenyl)-4-propanoyl-3,5-dihydro-2H-1,4-benzoxazepine-9-carboxylate.

Molecular Properties

Compound Namemethyl 7-(3,4-dimethoxyphenyl)-4-propanoyl-3,5-dihydro-2H-1,4-benzoxazepine-9-carboxylate
PubChem CID134136210
Molecular FormulaC22H25NO6
Molecular Weight399.44 g/mol
Exact Mass399.17
IUPAC Namemethyl 7-(3,4-dimethoxyphenyl)-4-propanoyl-3,5-dihydro-2H-1,4-benzoxazepine-9-carboxylate
SMILESCCC(=O)N1CCOc2c(cc(-c3ccc(OC)c(OC)c3)cc2C(=O)OC)C1
InChIInChI=1S/C22H25NO6/c1-5-20(24)23-8-9-29-21-16(13-23)10-15(11-17(21)22(25)28-4)14-6-7-18(26-2)19(12-14)27-3/h6-7,10-12H,5,8-9,13H2,1-4H3
InChIKeyNIGDHDLNQYFPQV-UHFFFAOYSA-N
XLogP3.29
TPSA74.30 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500399.44
LogP ≤ 53.29
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of methyl 7-(3,4-dimethoxyphenyl)-4-propanoyl-3,5-dihydro-2H-1,4-benzoxazepine-9-carboxylate?
The IUPAC name of methyl 7-(3,4-dimethoxyphenyl)-4-propanoyl-3,5-dihydro-2H-1,4-benzoxazepine-9-carboxylate (CID 134136210) is methyl 7-(3,4-dimethoxyphenyl)-4-propanoyl-3,5-dihydro-2H-1,4-benzoxazepine-9-carboxylate.
What is the SMILES notation for methyl 7-(3,4-dimethoxyphenyl)-4-propanoyl-3,5-dihydro-2H-1,4-benzoxazepine-9-carboxylate?
The canonical SMILES for methyl 7-(3,4-dimethoxyphenyl)-4-propanoyl-3,5-dihydro-2H-1,4-benzoxazepine-9-carboxylate is CCC(=O)N1CCOc2c(cc(-c3ccc(OC)c(OC)c3)cc2C(=O)OC)C1.
What is the InChIKey of methyl 7-(3,4-dimethoxyphenyl)-4-propanoyl-3,5-dihydro-2H-1,4-benzoxazepine-9-carboxylate?
The InChIKey is NIGDHDLNQYFPQV-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H25NO6/c1-5-20(24)23-8-9-29-21-16(13-23)10-15(11-17(21)22(25)28-4)14-6-7-18(26-2)19(12-14)27-3/h6-7,10-12H,5,8-9,13H2,1-4H3.
What are the key properties of methyl 7-(3,4-dimethoxyphenyl)-4-propanoyl-3,5-dihydro-2H-1,4-benzoxazepine-9-carboxylate?
methyl 7-(3,4-dimethoxyphenyl)-4-propanoyl-3,5-dihydro-2H-1,4-benzoxazepine-9-carboxylate has a molecular weight of 399.44 g/mol, XLogP of 3.29, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 7-(3,4-dimethoxyphenyl)-4-propanoyl-3,5-dihydro-2H-1,4-benzoxazepine-9-carboxylate is sourced from PubChem (CID 134136210), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).