1-[2-(4-methoxybenzoyl)-1,3,4,5-tetrahydro-2-benzazepin-7-yl]ethanone

C20H21NO3 — CID 90881725

IUPAC1-[2-(4-methoxybenzoyl)-1,3,4,5-tetrahydro-2-benzazepin-7-yl]ethanone
SMILESCOc1ccc(C(=O)N2CCCc3cc(C(C)=O)ccc3C2)cc1
InChIInChI=1S/C20H21NO3/c1-14(22)16-5-6-18-13-21(11-3-4-17(18)12-16)20(23)15-7-9-19(24-2)10-8-15/h5-10,12H,3-4,11,13H2,1-2H3
InChIKeyMKSXVSBPPCYALB-UHFFFAOYSA-N
MW323.39 g/mol
LogP3.49
Rot. Bonds3

About 1-[2-(4-methoxybenzoyl)-1,3,4,5-tetrahydro-2-benzazepin-7-yl]ethanone

1-[2-(4-methoxybenzoyl)-1,3,4,5-tetrahydro-2-benzazepin-7-yl]ethanone (PubChem CID 90881725) has the molecular formula C20H21NO3 and a molecular weight of 323.39 g/mol. Its IUPAC name is 1-[2-(4-methoxybenzoyl)-1,3,4,5-tetrahydro-2-benzazepin-7-yl]ethanone.

Molecular Properties

Compound Name1-[2-(4-methoxybenzoyl)-1,3,4,5-tetrahydro-2-benzazepin-7-yl]ethanone
PubChem CID90881725
Molecular FormulaC20H21NO3
Molecular Weight323.39 g/mol
Exact Mass323.15
IUPAC Name1-[2-(4-methoxybenzoyl)-1,3,4,5-tetrahydro-2-benzazepin-7-yl]ethanone
SMILESCOc1ccc(C(=O)N2CCCc3cc(C(C)=O)ccc3C2)cc1
InChIInChI=1S/C20H21NO3/c1-14(22)16-5-6-18-13-21(11-3-4-17(18)12-16)20(23)15-7-9-19(24-2)10-8-15/h5-10,12H,3-4,11,13H2,1-2H3
InChIKeyMKSXVSBPPCYALB-UHFFFAOYSA-N
XLogP3.49
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500323.39
LogP ≤ 53.49
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

(6-methoxy-3,4-dihydro-1H-isoquinolin-2-yl)-(4-methylphenyl)methanone
CID 110726069
(4-methoxyphenyl)-pyrrolidin-1-yl(111C)methanone
CID 10976580
(3,5-dimethoxyphenyl)-(6-methoxy-3,4-dihydro-1H-isoquinolin-2-yl)methanone
CID 110726076
methyl 3-methoxy-5-(1,3,4,5-tetrahydro-2-benzazepine-2-carbonyl)benzoate
CID 162637455
1-[4-(4-methoxybenzoyl)piperazin-1-yl]-4-(5,6,7,8-tetrahydronaphthalen-2-yl)butane-1,4-dione
CID 38321798
[4-(3-hydroxy-5,6,7,8-tetrahydronaphthalene-2-carbonyl)piperazin-1-yl]-(4-methoxyphenyl)methanone
CID 48691660
(4-methoxyphenyl)-(4-methyl-1,4-diazepan-1-yl)methanone
CID 6467901
5-(7-methoxy-1,3,4,5-tetrahydro-2-benzazepine-2-carbonyl)-2-methyl-1H-pyridin-4-one
CID 71925487
N-hydroxy-3-[2-(4-methoxybenzoyl)-3,4-dihydro-1H-isoquinolin-7-yl]propanamide
CID 59158679
(3-fluorophenyl)-(6-methoxy-3,4-dihydro-1H-isoquinolin-2-yl)methanone
CID 110726071
(4-methoxyphenyl)-[4-(piperidine-1-carbonyl)piperazin-1-yl]methanone
CID 18152974
N-hydroxy-2-[2-(6-methoxy-1-benzofuran-3-yl)acetyl]-1,3,4,5-tetrahydro-2-benzazepine-7-carboxamide
CID 87219828

Frequently Asked Questions

What is the IUPAC name of 1-[2-(4-methoxybenzoyl)-1,3,4,5-tetrahydro-2-benzazepin-7-yl]ethanone?
The IUPAC name of 1-[2-(4-methoxybenzoyl)-1,3,4,5-tetrahydro-2-benzazepin-7-yl]ethanone (CID 90881725) is 1-[2-(4-methoxybenzoyl)-1,3,4,5-tetrahydro-2-benzazepin-7-yl]ethanone.
What is the SMILES notation for 1-[2-(4-methoxybenzoyl)-1,3,4,5-tetrahydro-2-benzazepin-7-yl]ethanone?
The canonical SMILES for 1-[2-(4-methoxybenzoyl)-1,3,4,5-tetrahydro-2-benzazepin-7-yl]ethanone is COc1ccc(C(=O)N2CCCc3cc(C(C)=O)ccc3C2)cc1.
What is the InChIKey of 1-[2-(4-methoxybenzoyl)-1,3,4,5-tetrahydro-2-benzazepin-7-yl]ethanone?
The InChIKey is MKSXVSBPPCYALB-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21NO3/c1-14(22)16-5-6-18-13-21(11-3-4-17(18)12-16)20(23)15-7-9-19(24-2)10-8-15/h5-10,12H,3-4,11,13H2,1-2H3.
What are the key properties of 1-[2-(4-methoxybenzoyl)-1,3,4,5-tetrahydro-2-benzazepin-7-yl]ethanone?
1-[2-(4-methoxybenzoyl)-1,3,4,5-tetrahydro-2-benzazepin-7-yl]ethanone has a molecular weight of 323.39 g/mol, XLogP of 3.49, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(4-methoxybenzoyl)-1,3,4,5-tetrahydro-2-benzazepin-7-yl]ethanone is sourced from PubChem (CID 90881725), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).