methyl 3-methoxy-5-(1,3,4,5-tetrahydro-2-benzazepine-2-carbonyl)benzoate

C20H21NO4 — CID 162637455

IUPACmethyl 3-methoxy-5-(1,3,4,5-tetrahydro-2-benzazepine-2-carbonyl)benzoate
SMILESCOC(=O)c1cc(OC)cc(C(=O)N2CCCc3ccccc3C2)c1
InChIInChI=1S/C20H21NO4/c1-24-18-11-16(10-17(12-18)20(23)25-2)19(22)21-9-5-8-14-6-3-4-7-15(14)13-21/h3-4,6-7,10-12H,5,8-9,13H2,1-2H3
InChIKeyRNICHMAXBHOOSO-UHFFFAOYSA-N
MW339.39 g/mol
LogP3.07
Rot. Bonds3

About methyl 3-methoxy-5-(1,3,4,5-tetrahydro-2-benzazepine-2-carbonyl)benzoate

methyl 3-methoxy-5-(1,3,4,5-tetrahydro-2-benzazepine-2-carbonyl)benzoate (PubChem CID 162637455) has the molecular formula C20H21NO4 and a molecular weight of 339.39 g/mol. Its IUPAC name is methyl 3-methoxy-5-(1,3,4,5-tetrahydro-2-benzazepine-2-carbonyl)benzoate.

Molecular Properties

Compound Namemethyl 3-methoxy-5-(1,3,4,5-tetrahydro-2-benzazepine-2-carbonyl)benzoate
PubChem CID162637455
Molecular FormulaC20H21NO4
Molecular Weight339.39 g/mol
Exact Mass339.15
IUPAC Namemethyl 3-methoxy-5-(1,3,4,5-tetrahydro-2-benzazepine-2-carbonyl)benzoate
SMILESCOC(=O)c1cc(OC)cc(C(=O)N2CCCc3ccccc3C2)c1
InChIInChI=1S/C20H21NO4/c1-24-18-11-16(10-17(12-18)20(23)25-2)19(22)21-9-5-8-14-6-3-4-7-15(14)13-21/h3-4,6-7,10-12H,5,8-9,13H2,1-2H3
InChIKeyRNICHMAXBHOOSO-UHFFFAOYSA-N
XLogP3.07
TPSA55.84 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500339.39
LogP ≤ 53.07
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

(3,5-dimethoxyphenyl)-(6-methoxy-3,4-dihydro-1H-isoquinolin-2-yl)methanone
CID 110726076
1-[2-(4-methoxybenzoyl)-1,3,4,5-tetrahydro-2-benzazepin-7-yl]ethanone
CID 90881725
methyl 3-(6,7-dimethoxy-3,4-dihydro-1H-isoquinoline-2-carbonyl)benzoate
CID 55754615
3-methoxy-5-(piperidine-1-carbonyl)benzoic acid
CID 58738055
methyl 3-(2-benzyl-6,7-dihydro-4H-[1,3]oxazolo[4,5-c]pyridine-5-carbonyl)-5-methoxybenzoate
CID 170508054
4-(3,4-dihydro-1H-isoquinoline-2-carbonyl)-N-(4-methoxyphenyl)benzamide
CID 109047927
(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-phenylmethanone
CID 780505
(5-hydroxy-3-pyridinyl)-(1,3,4,5-tetrahydro-2-benzazepin-2-yl)methanone
CID 63861055
(3-hydroxy-4-iodophenyl)-(1,3,4,5-tetrahydro-2-benzazepin-2-yl)methanone
CID 104628330
methyl 2-(2-chlorobenzoyl)-3,4-dihydro-1H-isoquinoline-7-carboxylate
CID 68508040
ethane;1-(1,3,4,5-tetrahydro-2-benzazepin-2-yl)ethanone
CID 143511825
(3-bromo-4-fluorophenyl)-(1,3,4,5-tetrahydro-2-benzazepin-2-yl)methanone
CID 103707366

Frequently Asked Questions

What is the IUPAC name of methyl 3-methoxy-5-(1,3,4,5-tetrahydro-2-benzazepine-2-carbonyl)benzoate?
The IUPAC name of methyl 3-methoxy-5-(1,3,4,5-tetrahydro-2-benzazepine-2-carbonyl)benzoate (CID 162637455) is methyl 3-methoxy-5-(1,3,4,5-tetrahydro-2-benzazepine-2-carbonyl)benzoate.
What is the SMILES notation for methyl 3-methoxy-5-(1,3,4,5-tetrahydro-2-benzazepine-2-carbonyl)benzoate?
The canonical SMILES for methyl 3-methoxy-5-(1,3,4,5-tetrahydro-2-benzazepine-2-carbonyl)benzoate is COC(=O)c1cc(OC)cc(C(=O)N2CCCc3ccccc3C2)c1.
What is the InChIKey of methyl 3-methoxy-5-(1,3,4,5-tetrahydro-2-benzazepine-2-carbonyl)benzoate?
The InChIKey is RNICHMAXBHOOSO-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21NO4/c1-24-18-11-16(10-17(12-18)20(23)25-2)19(22)21-9-5-8-14-6-3-4-7-15(14)13-21/h3-4,6-7,10-12H,5,8-9,13H2,1-2H3.
What are the key properties of methyl 3-methoxy-5-(1,3,4,5-tetrahydro-2-benzazepine-2-carbonyl)benzoate?
methyl 3-methoxy-5-(1,3,4,5-tetrahydro-2-benzazepine-2-carbonyl)benzoate has a molecular weight of 339.39 g/mol, XLogP of 3.07, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-methoxy-5-(1,3,4,5-tetrahydro-2-benzazepine-2-carbonyl)benzoate is sourced from PubChem (CID 162637455), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).