3-[3-(2-methoxy-2-oxoethyl)benzoyl]-1,2,4,5-tetrahydro-3-benzazepine-7-carboxylic acid

C21H21NO5 — CID 167850286

IUPAC3-[3-(2-methoxy-2-oxoethyl)benzoyl]-1,2,4,5-tetrahydro-3-benzazepine-7-carboxylic acid
SMILESCOC(=O)Cc1cccc(C(=O)N2CCc3ccc(C(=O)O)cc3CC2)c1
InChIInChI=1S/C21H21NO5/c1-27-19(23)12-14-3-2-4-17(11-14)20(24)22-9-7-15-5-6-18(21(25)26)13-16(15)8-10-22/h2-6,11,13H,7-10,12H2,1H3,(H,25,26)
InChIKeySIUNSLVOKIHGSD-UHFFFAOYSA-N
MW367.40 g/mol
LogP2.34
Rot. Bonds4

About 3-[3-(2-methoxy-2-oxoethyl)benzoyl]-1,2,4,5-tetrahydro-3-benzazepine-7-carboxylic acid

3-[3-(2-methoxy-2-oxoethyl)benzoyl]-1,2,4,5-tetrahydro-3-benzazepine-7-carboxylic acid (PubChem CID 167850286) has the molecular formula C21H21NO5 and a molecular weight of 367.40 g/mol. Its IUPAC name is 3-[3-(2-methoxy-2-oxoethyl)benzoyl]-1,2,4,5-tetrahydro-3-benzazepine-7-carboxylic acid.

Molecular Properties

Compound Name3-[3-(2-methoxy-2-oxoethyl)benzoyl]-1,2,4,5-tetrahydro-3-benzazepine-7-carboxylic acid
PubChem CID167850286
Molecular FormulaC21H21NO5
Molecular Weight367.40 g/mol
Exact Mass367.14
IUPAC Name3-[3-(2-methoxy-2-oxoethyl)benzoyl]-1,2,4,5-tetrahydro-3-benzazepine-7-carboxylic acid
SMILESCOC(=O)Cc1cccc(C(=O)N2CCc3ccc(C(=O)O)cc3CC2)c1
InChIInChI=1S/C21H21NO5/c1-27-19(23)12-14-3-2-4-17(11-14)20(24)22-9-7-15-5-6-18(21(25)26)13-16(15)8-10-22/h2-6,11,13H,7-10,12H2,1H3,(H,25,26)
InChIKeySIUNSLVOKIHGSD-UHFFFAOYSA-N
XLogP2.34
TPSA83.91 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500367.40
LogP ≤ 52.34
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

methyl 2-[3-[3-(pyrrolidine-1-carbonyl)phenyl]phenyl]acetate
CID 75488391
methyl 2-(1-benzoyl-2,3-dihydroindol-5-yl)acetate
CID 10732628
phenyl-[4-(5,6,7,8-tetrahydronaphthalene-2-carbonyl)piperazin-1-yl]methanone
CID 84543270
3-[3-[(2-phenylacetyl)amino]propanoyl]-1,2,4,5-tetrahydro-3-benzazepine-7-carboxylic acid
CID 167768619
(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-[3-(methoxymethyl)phenyl]methanone
CID 38209435
3-[4-[[ethyl(propan-2-yl)amino]methyl]benzoyl]-1,2,4,5-tetrahydro-3-benzazepine-7-carboxylic acid
CID 167809401
[4-(2,3-dihydro-1H-indene-5-carbonyl)-1,4-diazepan-1-yl]-phenylmethanone
CID 38461269
3-[(2-methylpropan-2-yl)oxycarbonyl]-1,2,4,5-tetrahydro-3-benzazepine-7-carboxylic acid
CID 19381592
methoxyethane;3-(pyrrolidine-1-carbonyl)benzoic acid
CID 142843675
methyl 4-(5,6,7,8-tetrahydronaphthalene-2-carbonyl)-1,4-diazepane-1-carboxylate
CID 110808701
methyl 2-[3-(2-bromoacetyl)phenyl]acetate
CID 19356183
3-[2-(4-methylidenepiperidin-1-yl)-2-oxoethyl]benzoic acid
CID 120691863

Frequently Asked Questions

What is the IUPAC name of 3-[3-(2-methoxy-2-oxoethyl)benzoyl]-1,2,4,5-tetrahydro-3-benzazepine-7-carboxylic acid?
The IUPAC name of 3-[3-(2-methoxy-2-oxoethyl)benzoyl]-1,2,4,5-tetrahydro-3-benzazepine-7-carboxylic acid (CID 167850286) is 3-[3-(2-methoxy-2-oxoethyl)benzoyl]-1,2,4,5-tetrahydro-3-benzazepine-7-carboxylic acid.
What is the SMILES notation for 3-[3-(2-methoxy-2-oxoethyl)benzoyl]-1,2,4,5-tetrahydro-3-benzazepine-7-carboxylic acid?
The canonical SMILES for 3-[3-(2-methoxy-2-oxoethyl)benzoyl]-1,2,4,5-tetrahydro-3-benzazepine-7-carboxylic acid is COC(=O)Cc1cccc(C(=O)N2CCc3ccc(C(=O)O)cc3CC2)c1.
What is the InChIKey of 3-[3-(2-methoxy-2-oxoethyl)benzoyl]-1,2,4,5-tetrahydro-3-benzazepine-7-carboxylic acid?
The InChIKey is SIUNSLVOKIHGSD-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21NO5/c1-27-19(23)12-14-3-2-4-17(11-14)20(24)22-9-7-15-5-6-18(21(25)26)13-16(15)8-10-22/h2-6,11,13H,7-10,12H2,1H3,(H,25,26).
What are the key properties of 3-[3-(2-methoxy-2-oxoethyl)benzoyl]-1,2,4,5-tetrahydro-3-benzazepine-7-carboxylic acid?
3-[3-(2-methoxy-2-oxoethyl)benzoyl]-1,2,4,5-tetrahydro-3-benzazepine-7-carboxylic acid has a molecular weight of 367.40 g/mol, XLogP of 2.34, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-(2-methoxy-2-oxoethyl)benzoyl]-1,2,4,5-tetrahydro-3-benzazepine-7-carboxylic acid is sourced from PubChem (CID 167850286), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).