(4-bromophenyl)-(7-methoxy-2,2,3-trimethyl-1H-3-benzazepin-4-yl)methanone

C21H22BrNO2 — CID 132916148

IUPAC(4-bromophenyl)-(7-methoxy-2,2,3-trimethyl-1H-3-benzazepin-4-yl)methanone
SMILESCOc1ccc2c(c1)C=C(C(=O)c1ccc(Br)cc1)N(C)C(C)(C)C2
InChIInChI=1S/C21H22BrNO2/c1-21(2)13-15-7-10-18(25-4)11-16(15)12-19(23(21)3)20(24)14-5-8-17(22)9-6-14/h5-12H,13H2,1-4H3
InChIKeyCXNBFWQRGLFDRH-UHFFFAOYSA-N
MW400.32 g/mol
LogP4.95
Rot. Bonds3

About (4-bromophenyl)-(7-methoxy-2,2,3-trimethyl-1H-3-benzazepin-4-yl)methanone

(4-bromophenyl)-(7-methoxy-2,2,3-trimethyl-1H-3-benzazepin-4-yl)methanone (PubChem CID 132916148) has the molecular formula C21H22BrNO2 and a molecular weight of 400.32 g/mol. Its IUPAC name is (4-bromophenyl)-(7-methoxy-2,2,3-trimethyl-1H-3-benzazepin-4-yl)methanone.

Molecular Properties

Compound Name(4-bromophenyl)-(7-methoxy-2,2,3-trimethyl-1H-3-benzazepin-4-yl)methanone
PubChem CID132916148
Molecular FormulaC21H22BrNO2
Molecular Weight400.32 g/mol
Exact Mass399.08
IUPAC Name(4-bromophenyl)-(7-methoxy-2,2,3-trimethyl-1H-3-benzazepin-4-yl)methanone
SMILESCOc1ccc2c(c1)C=C(C(=O)c1ccc(Br)cc1)N(C)C(C)(C)C2
InChIInChI=1S/C21H22BrNO2/c1-21(2)13-15-7-10-18(25-4)11-16(15)12-19(23(21)3)20(24)14-5-8-17(22)9-6-14/h5-12H,13H2,1-4H3
InChIKeyCXNBFWQRGLFDRH-UHFFFAOYSA-N
XLogP4.95
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500400.32
LogP ≤ 54.95
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

(7,8-dimethoxy-2,2,3-trimethyl-1H-3-benzazepin-4-yl)-(5-methoxy-1H-indol-3-yl)methanone
CID 52905416
(4-bromophenyl)-(4-methoxyphenyl)methanone
CID 794333
(4-bromophenyl)-(3-methoxyphenyl)methanone
CID 2757032
(2-bromo-4-methoxyphenyl)-(4-bromophenyl)methanone
CID 60786107
(3,5-dimethoxyphenyl)-(7-methoxy-3,3-dimethyl-1,4-dihydroisoquinolin-2-yl)methanone
CID 123524792
(2E)-1-(4-methoxyphenyl)-2-(2,3,3-trimethyl-4H-isoquinolin-1-ylidene)ethanone
CID 5412567
(6,7-dimethoxy-3,3-dimethyl-1,4-dihydroisoquinolin-2-yl)-(4-methoxyphenyl)methanone
CID 4615812
[3-(4-bromophenyl)-5-(4-methoxyphenyl)furan-2-yl]-(4-methoxyphenyl)methanone
CID 100977174
7-methoxy-3,4-dihydronaphthalene-2-carboxylic acid
CID 67598336
(4-bromophenyl)-(5-methoxy-2-pyridinyl)methanone
CID 170712986
2-(2-bromo-5-methoxyphenyl)-1-(4-bromophenyl)ethanone
CID 65327862
3-(4-bromobenzoyl)-6-methoxychromen-2-one
CID 141458884

Frequently Asked Questions

What is the IUPAC name of (4-bromophenyl)-(7-methoxy-2,2,3-trimethyl-1H-3-benzazepin-4-yl)methanone?
The IUPAC name of (4-bromophenyl)-(7-methoxy-2,2,3-trimethyl-1H-3-benzazepin-4-yl)methanone (CID 132916148) is (4-bromophenyl)-(7-methoxy-2,2,3-trimethyl-1H-3-benzazepin-4-yl)methanone.
What is the SMILES notation for (4-bromophenyl)-(7-methoxy-2,2,3-trimethyl-1H-3-benzazepin-4-yl)methanone?
The canonical SMILES for (4-bromophenyl)-(7-methoxy-2,2,3-trimethyl-1H-3-benzazepin-4-yl)methanone is COc1ccc2c(c1)C=C(C(=O)c1ccc(Br)cc1)N(C)C(C)(C)C2.
What is the InChIKey of (4-bromophenyl)-(7-methoxy-2,2,3-trimethyl-1H-3-benzazepin-4-yl)methanone?
The InChIKey is CXNBFWQRGLFDRH-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22BrNO2/c1-21(2)13-15-7-10-18(25-4)11-16(15)12-19(23(21)3)20(24)14-5-8-17(22)9-6-14/h5-12H,13H2,1-4H3.
What are the key properties of (4-bromophenyl)-(7-methoxy-2,2,3-trimethyl-1H-3-benzazepin-4-yl)methanone?
(4-bromophenyl)-(7-methoxy-2,2,3-trimethyl-1H-3-benzazepin-4-yl)methanone has a molecular weight of 400.32 g/mol, XLogP of 4.95, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (4-bromophenyl)-(7-methoxy-2,2,3-trimethyl-1H-3-benzazepin-4-yl)methanone is sourced from PubChem (CID 132916148), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).