methyl 4-(3,4-dihydro-2H-1,5-benzoxazepine-5-carbonyl)-2-methoxybenzoate

C19H19NO5 — CID 18378569

IUPACmethyl 4-(3,4-dihydro-2H-1,5-benzoxazepine-5-carbonyl)-2-methoxybenzoate
SMILESCOC(=O)c1ccc(C(=O)N2CCCOc3ccccc32)cc1OC
InChIInChI=1S/C19H19NO5/c1-23-17-12-13(8-9-14(17)19(22)24-2)18(21)20-10-5-11-25-16-7-4-3-6-15(16)20/h3-4,6-9,12H,5,10-11H2,1-2H3
InChIKeySFERMZHETWSQRN-UHFFFAOYSA-N
MW341.36 g/mol
LogP2.91
Rot. Bonds3

About methyl 4-(3,4-dihydro-2H-1,5-benzoxazepine-5-carbonyl)-2-methoxybenzoate

methyl 4-(3,4-dihydro-2H-1,5-benzoxazepine-5-carbonyl)-2-methoxybenzoate (PubChem CID 18378569) has the molecular formula C19H19NO5 and a molecular weight of 341.36 g/mol. Its IUPAC name is methyl 4-(3,4-dihydro-2H-1,5-benzoxazepine-5-carbonyl)-2-methoxybenzoate.

Molecular Properties

Compound Namemethyl 4-(3,4-dihydro-2H-1,5-benzoxazepine-5-carbonyl)-2-methoxybenzoate
PubChem CID18378569
Molecular FormulaC19H19NO5
Molecular Weight341.36 g/mol
Exact Mass341.13
IUPAC Namemethyl 4-(3,4-dihydro-2H-1,5-benzoxazepine-5-carbonyl)-2-methoxybenzoate
SMILESCOC(=O)c1ccc(C(=O)N2CCCOc3ccccc32)cc1OC
InChIInChI=1S/C19H19NO5/c1-23-17-12-13(8-9-14(17)19(22)24-2)18(21)20-10-5-11-25-16-7-4-3-6-15(16)20/h3-4,6-9,12H,5,10-11H2,1-2H3
InChIKeySFERMZHETWSQRN-UHFFFAOYSA-N
XLogP2.91
TPSA65.07 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500341.36
LogP ≤ 52.91
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

2,3-dihydro-1,4-benzoxazin-4-yl-(4-ethoxy-3-methoxyphenyl)methanone
CID 43074269
methyl 3,4-dihydro-2H-1,5-benzoxazepine-5-carboxylate
CID 66829621
2,3-dihydro-1,4-benzoxazin-4-yl-(4-methoxy-3-pyrrolidin-1-ylsulfonylphenyl)methanone
CID 32611725
N-[4-(3,4-dihydro-2H-1,5-benzoxazepine-5-carbonyl)phenyl]-2-methylbenzamide
CID 10620180
3,4-dihydro-2H-1,5-benzoxazepin-5-yl-(2,4-dihydroxyphenyl)methanone
CID 103954419
2,3-dihydro-1,4-benzoxazin-4-yl-(3,4-dimethoxy-5-prop-2-enylphenyl)methanone
CID 43062738
3,4-dihydro-2H-1,5-benzoxazepin-5-yl-(5-iodothiophen-3-yl)methanone
CID 112703214
(3,5-dichloro-4-methoxyphenyl)-(2,3-dihydro-1,4-benzoxazin-4-yl)methanone
CID 11702809
3,4-dihydro-2H-1,5-benzoxazepin-5-yl-(2,5-dihydroxyphenyl)methanone
CID 107723594
(2-bromo-4-fluorophenyl)-(3,4-dihydro-2H-1,5-benzoxazepin-5-yl)methanone
CID 115750774
N-(3,4-dimethoxyphenyl)-2,3-dihydro-1,4-benzoxazine-4-carboxamide
CID 22521341
1-(3,4-dihydro-2H-1,5-benzoxazepin-5-yl)-2-methylpropan-1-one
CID 112703215

Frequently Asked Questions

What is the IUPAC name of methyl 4-(3,4-dihydro-2H-1,5-benzoxazepine-5-carbonyl)-2-methoxybenzoate?
The IUPAC name of methyl 4-(3,4-dihydro-2H-1,5-benzoxazepine-5-carbonyl)-2-methoxybenzoate (CID 18378569) is methyl 4-(3,4-dihydro-2H-1,5-benzoxazepine-5-carbonyl)-2-methoxybenzoate.
What is the SMILES notation for methyl 4-(3,4-dihydro-2H-1,5-benzoxazepine-5-carbonyl)-2-methoxybenzoate?
The canonical SMILES for methyl 4-(3,4-dihydro-2H-1,5-benzoxazepine-5-carbonyl)-2-methoxybenzoate is COC(=O)c1ccc(C(=O)N2CCCOc3ccccc32)cc1OC.
What is the InChIKey of methyl 4-(3,4-dihydro-2H-1,5-benzoxazepine-5-carbonyl)-2-methoxybenzoate?
The InChIKey is SFERMZHETWSQRN-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H19NO5/c1-23-17-12-13(8-9-14(17)19(22)24-2)18(21)20-10-5-11-25-16-7-4-3-6-15(16)20/h3-4,6-9,12H,5,10-11H2,1-2H3.
What are the key properties of methyl 4-(3,4-dihydro-2H-1,5-benzoxazepine-5-carbonyl)-2-methoxybenzoate?
methyl 4-(3,4-dihydro-2H-1,5-benzoxazepine-5-carbonyl)-2-methoxybenzoate has a molecular weight of 341.36 g/mol, XLogP of 2.91, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-(3,4-dihydro-2H-1,5-benzoxazepine-5-carbonyl)-2-methoxybenzoate is sourced from PubChem (CID 18378569), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).