(3,4-dimethoxyphenyl)-(7-phenyl-2,3-dihydroazepin-1-yl)methanone

C21H21NO3 — CID 132553693

IUPAC(3,4-dimethoxyphenyl)-(7-phenyl-2,3-dihydroazepin-1-yl)methanone
SMILESCOc1ccc(C(=O)N2CCC=CC=C2c2ccccc2)cc1OC
InChIInChI=1S/C21H21NO3/c1-24-19-13-12-17(15-20(19)25-2)21(23)22-14-8-4-7-11-18(22)16-9-5-3-6-10-16/h3-7,9-13,15H,8,14H2,1-2H3
InChIKeyZUMCBUDWGUIXFO-UHFFFAOYSA-N
MW335.40 g/mol
LogP4.15
Rot. Bonds4

About (3,4-dimethoxyphenyl)-(7-phenyl-2,3-dihydroazepin-1-yl)methanone

(3,4-dimethoxyphenyl)-(7-phenyl-2,3-dihydroazepin-1-yl)methanone (PubChem CID 132553693) has the molecular formula C21H21NO3 and a molecular weight of 335.40 g/mol. Its IUPAC name is (3,4-dimethoxyphenyl)-(7-phenyl-2,3-dihydroazepin-1-yl)methanone.

Molecular Properties

Compound Name(3,4-dimethoxyphenyl)-(7-phenyl-2,3-dihydroazepin-1-yl)methanone
PubChem CID132553693
Molecular FormulaC21H21NO3
Molecular Weight335.40 g/mol
Exact Mass335.15
IUPAC Name(3,4-dimethoxyphenyl)-(7-phenyl-2,3-dihydroazepin-1-yl)methanone
SMILESCOc1ccc(C(=O)N2CCC=CC=C2c2ccccc2)cc1OC
InChIInChI=1S/C21H21NO3/c1-24-19-13-12-17(15-20(19)25-2)21(23)22-14-8-4-7-11-18(22)16-9-5-3-6-10-16/h3-7,9-13,15H,8,14H2,1-2H3
InChIKeyZUMCBUDWGUIXFO-UHFFFAOYSA-N
XLogP4.15
TPSA38.77 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500335.40
LogP ≤ 54.15
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

[4-(3,4-dimethoxybenzoyl)piperazin-1-yl]-phenylmethanone
CID 1074740
(3,4-dimethoxyphenyl)-(2-phenylmorpholin-4-yl)methanone
CID 16894714
3,4-dimethoxybenzoic acid;methanol
CID 144580050
1-[4-(3,4-dimethoxybenzoyl)piperazin-1-yl]-2-phenylethanone
CID 650859
1-(4-methoxy-3-phenylbenzoyl)piperidine-4-carboxamide
CID 49316648
(3,4-dimethoxyphenyl)-(3-methylpyrrolidin-1-yl)methanone
CID 110749717
(3,4-dimethoxyphenyl)-(4-methoxypiperidin-1-yl)methanone
CID 110725273
2,3-dihydro-1,4-benzothiazin-4-yl-(3,4-dimethoxyphenyl)methanone
CID 51155293
[4-(3,4-dimethoxybenzoyl)piperazin-1-yl]-(4-methylphenyl)methanone
CID 39572485
N-benzyl-2-[4-(3,4-dimethoxybenzoyl)piperazin-1-yl]-N-methylacetamide
CID 32574099
(3,4-dimethoxyphenyl)-[4-(3-phenyl-1,2,4-thiadiazol-5-yl)piperazin-1-yl]methanone
CID 133329934
(3,4-dimethoxyphenyl)-[4-(2-phenylethyl)piperazin-1-yl]methanone
CID 22107891

Frequently Asked Questions

What is the IUPAC name of (3,4-dimethoxyphenyl)-(7-phenyl-2,3-dihydroazepin-1-yl)methanone?
The IUPAC name of (3,4-dimethoxyphenyl)-(7-phenyl-2,3-dihydroazepin-1-yl)methanone (CID 132553693) is (3,4-dimethoxyphenyl)-(7-phenyl-2,3-dihydroazepin-1-yl)methanone.
What is the SMILES notation for (3,4-dimethoxyphenyl)-(7-phenyl-2,3-dihydroazepin-1-yl)methanone?
The canonical SMILES for (3,4-dimethoxyphenyl)-(7-phenyl-2,3-dihydroazepin-1-yl)methanone is COc1ccc(C(=O)N2CCC=CC=C2c2ccccc2)cc1OC.
What is the InChIKey of (3,4-dimethoxyphenyl)-(7-phenyl-2,3-dihydroazepin-1-yl)methanone?
The InChIKey is ZUMCBUDWGUIXFO-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21NO3/c1-24-19-13-12-17(15-20(19)25-2)21(23)22-14-8-4-7-11-18(22)16-9-5-3-6-10-16/h3-7,9-13,15H,8,14H2,1-2H3.
What are the key properties of (3,4-dimethoxyphenyl)-(7-phenyl-2,3-dihydroazepin-1-yl)methanone?
(3,4-dimethoxyphenyl)-(7-phenyl-2,3-dihydroazepin-1-yl)methanone has a molecular weight of 335.40 g/mol, XLogP of 4.15, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3,4-dimethoxyphenyl)-(7-phenyl-2,3-dihydroazepin-1-yl)methanone is sourced from PubChem (CID 132553693), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).