2-(3-oxo-7-phenylmethoxycarbonyl-1,2,4,5-tetrahydro-2-benzazepin-4-yl)acetate

C20H18NO5- — CID 22451986

IUPAC2-(3-oxo-7-phenylmethoxycarbonyl-1,2,4,5-tetrahydro-2-benzazepin-4-yl)acetate
SMILESO=C([O-])CC1Cc2cc(C(=O)OCc3ccccc3)ccc2CNC1=O
InChIInChI=1S/C20H19NO5/c22-18(23)10-17-9-16-8-14(6-7-15(16)11-21-19(17)24)20(25)26-12-13-4-2-1-3-5-13/h1-8,17H,9-12H2,(H,21,24)(H,22,23)/p-1
InChIKeyPXPZJIZTVXUJSZ-UHFFFAOYSA-M
MW352.37 g/mol
LogP0.97
Rot. Bonds5

About 2-(3-oxo-7-phenylmethoxycarbonyl-1,2,4,5-tetrahydro-2-benzazepin-4-yl)acetate

2-(3-oxo-7-phenylmethoxycarbonyl-1,2,4,5-tetrahydro-2-benzazepin-4-yl)acetate (PubChem CID 22451986) has the molecular formula C20H18NO5- and a molecular weight of 352.37 g/mol. Its IUPAC name is 2-(3-oxo-7-phenylmethoxycarbonyl-1,2,4,5-tetrahydro-2-benzazepin-4-yl)acetate.

Molecular Properties

Compound Name2-(3-oxo-7-phenylmethoxycarbonyl-1,2,4,5-tetrahydro-2-benzazepin-4-yl)acetate
PubChem CID22451986
Molecular FormulaC20H18NO5-
Molecular Weight352.37 g/mol
Exact Mass352.12
IUPAC Name2-(3-oxo-7-phenylmethoxycarbonyl-1,2,4,5-tetrahydro-2-benzazepin-4-yl)acetate
SMILESO=C([O-])CC1Cc2cc(C(=O)OCc3ccccc3)ccc2CNC1=O
InChIInChI=1S/C20H19NO5/c22-18(23)10-17-9-16-8-14(6-7-15(16)11-21-19(17)24)20(25)26-12-13-4-2-1-3-5-13/h1-8,17H,9-12H2,(H,21,24)(H,22,23)/p-1
InChIKeyPXPZJIZTVXUJSZ-UHFFFAOYSA-M
XLogP0.97
TPSA95.53 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500352.37
LogP ≤ 50.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze 2-(3-oxo-7-phenylmethoxycarbonyl-1,2,4,5-tetrahydro-2-benzazepin-4-yl)acetate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

benzyl 2,3,4,5-tetrahydro-1H-2-benzazepine-7-carboxylate
CID 155410093
benzyl benzoate
CID 2345
benzyl N-[(4S)-3-oxo-1,2,4,5-tetrahydro-2-benzazepin-4-yl]carbamate
CID 163242520
benzyl 4-[(2,5-dioxoimidazolidin-1-yl)methyl]benzoate
CID 17454076
benzyl 2-methyl-3,4-dihydro-1H-isoquinoline-7-carboxylate
CID 170318468
dibenzyl 4-aminobenzene-1,3-dicarboxylate
CID 166736545
benzyl 3-methyl-4-phenylmethoxybenzoate
CID 123221197
(4-phenylmethoxycarbonylphenyl) 6-hydroxynaphthalene-2-carboxylate
CID 101418946
benzyl (3S)-3-phenylmethoxy-2,3-dihydro-1H-indene-5-carboxylate
CID 90254651
2-(2-amino-4-phenylmethoxycarbonylphenyl)acetic acid
CID 140983421
4-O-benzyl 1-O-methyl benzene-1,4-dicarboxylate
CID 595908
benzyl 4-acetylbenzoate
CID 590101

Frequently Asked Questions

What is the IUPAC name of 2-(3-oxo-7-phenylmethoxycarbonyl-1,2,4,5-tetrahydro-2-benzazepin-4-yl)acetate?
The IUPAC name of 2-(3-oxo-7-phenylmethoxycarbonyl-1,2,4,5-tetrahydro-2-benzazepin-4-yl)acetate (CID 22451986) is 2-(3-oxo-7-phenylmethoxycarbonyl-1,2,4,5-tetrahydro-2-benzazepin-4-yl)acetate.
What is the SMILES notation for 2-(3-oxo-7-phenylmethoxycarbonyl-1,2,4,5-tetrahydro-2-benzazepin-4-yl)acetate?
The canonical SMILES for 2-(3-oxo-7-phenylmethoxycarbonyl-1,2,4,5-tetrahydro-2-benzazepin-4-yl)acetate is O=C([O-])CC1Cc2cc(C(=O)OCc3ccccc3)ccc2CNC1=O.
What is the InChIKey of 2-(3-oxo-7-phenylmethoxycarbonyl-1,2,4,5-tetrahydro-2-benzazepin-4-yl)acetate?
The InChIKey is PXPZJIZTVXUJSZ-UHFFFAOYSA-M. The full InChI is InChI=1S/C20H19NO5/c22-18(23)10-17-9-16-8-14(6-7-15(16)11-21-19(17)24)20(25)26-12-13-4-2-1-3-5-13/h1-8,17H,9-12H2,(H,21,24)(H,22,23)/p-1.
What are the key properties of 2-(3-oxo-7-phenylmethoxycarbonyl-1,2,4,5-tetrahydro-2-benzazepin-4-yl)acetate?
2-(3-oxo-7-phenylmethoxycarbonyl-1,2,4,5-tetrahydro-2-benzazepin-4-yl)acetate has a molecular weight of 352.37 g/mol, XLogP of 0.97, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-oxo-7-phenylmethoxycarbonyl-1,2,4,5-tetrahydro-2-benzazepin-4-yl)acetate is sourced from PubChem (CID 22451986), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).