1-[7-bromo-5-(hydroxymethyl)-8-methoxy-1,2,4,5-tetrahydro-3-benzazepin-3-yl]-2,2,2-trifluoroethanone

C14H15BrF3NO3 — CID 22292783

IUPAC1-[7-bromo-5-(hydroxymethyl)-8-methoxy-1,2,4,5-tetrahydro-3-benzazepin-3-yl]-2,2,2-trifluoroethanone
SMILESCOc1cc2c(cc1Br)C(CO)CN(C(=O)C(F)(F)F)CC2
InChIInChI=1S/C14H15BrF3NO3/c1-22-12-4-8-2-3-19(13(21)14(16,17)18)6-9(7-20)10(8)5-11(12)15/h4-5,9,20H,2-3,6-7H2,1H3
InChIKeyHGKFAQCDLQNUGQ-UHFFFAOYSA-N
MW382.18 g/mol
LogP2.48
Rot. Bonds2

About 1-[7-bromo-5-(hydroxymethyl)-8-methoxy-1,2,4,5-tetrahydro-3-benzazepin-3-yl]-2,2,2-trifluoroethanone

1-[7-bromo-5-(hydroxymethyl)-8-methoxy-1,2,4,5-tetrahydro-3-benzazepin-3-yl]-2,2,2-trifluoroethanone (PubChem CID 22292783) has the molecular formula C14H15BrF3NO3 and a molecular weight of 382.18 g/mol. Its IUPAC name is 1-[7-bromo-5-(hydroxymethyl)-8-methoxy-1,2,4,5-tetrahydro-3-benzazepin-3-yl]-2,2,2-trifluoroethanone.

Molecular Properties

Compound Name1-[7-bromo-5-(hydroxymethyl)-8-methoxy-1,2,4,5-tetrahydro-3-benzazepin-3-yl]-2,2,2-trifluoroethanone
PubChem CID22292783
Molecular FormulaC14H15BrF3NO3
Molecular Weight382.18 g/mol
Exact Mass381.02
IUPAC Name1-[7-bromo-5-(hydroxymethyl)-8-methoxy-1,2,4,5-tetrahydro-3-benzazepin-3-yl]-2,2,2-trifluoroethanone
SMILESCOc1cc2c(cc1Br)C(CO)CN(C(=O)C(F)(F)F)CC2
InChIInChI=1S/C14H15BrF3NO3/c1-22-12-4-8-2-3-19(13(21)14(16,17)18)6-9(7-20)10(8)5-11(12)15/h4-5,9,20H,2-3,6-7H2,1H3
InChIKeyHGKFAQCDLQNUGQ-UHFFFAOYSA-N
XLogP2.48
TPSA49.77 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500382.18
LogP ≤ 52.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze 1-[7-bromo-5-(hydroxymethyl)-8-methoxy-1,2,4,5-tetrahydro-3-benzazepin-3-yl]-2,2,2-trifluoroethanone with MolForge

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Related Compounds

1-(5-ethyl-8-methoxy-1,2,4,5-tetrahydro-3-benzazepin-3-yl)-2,2,2-trifluoroethanone
CID 22292778
(7-bromo-8-methoxy-1,2,4,5-tetrahydro-3-benzazepin-3-yl)methanol
CID 91457483
1-(7-chloro-5-ethyl-1,2,4,5-tetrahydro-3-benzazepin-3-yl)-2,2,2-trifluoroethanone
CID 22292812
2,2,2-trifluoro-1-(8-methoxy-5-propan-2-yl-1,2,4,5-tetrahydro-3-benzazepin-3-yl)ethanone
CID 22292840
1-(6-amino-7-methoxy-3,4-dihydro-1H-isoquinolin-2-yl)-2,2,2-trifluoroethanone
CID 129048506
7-bromo-8-methoxy-5-methyl-3-propyl-1,2,4,5-tetrahydro-3-benzazepine
CID 10335666
(5S)-7-bromo-8-methoxy-5-methyl-3-propyl-1,2,4,5-tetrahydro-3-benzazepine
CID 66905761
1-[1-(2,2-dimethoxyethyl)-6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl]-2,2,2-trifluoroethanone
CID 101215621
1-(7,8-diamino-5-hydroxy-1,2,4,5-tetrahydro-3-benzazepin-3-yl)-2,2,2-trifluoroethanone;palladium
CID 87562100
1-[(1R)-1-[(2-ethynyl-4,5-dimethoxyphenyl)methyl]-6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl]-2,2,2-trifluoroethanone
CID 102030479
(E)-4-[6,7-dimethoxy-2-(2,2,2-trifluoroacetyl)-3,4-dihydro-1H-isoquinolin-1-yl]but-2-enal
CID 44603626
1-[6,7-dimethoxy-1-[(4-nitrophenyl)methyl]-3,4-dihydro-1H-isoquinolin-2-yl]-2,2,2-trifluoroethanone
CID 10788438

Frequently Asked Questions

What is the IUPAC name of 1-[7-bromo-5-(hydroxymethyl)-8-methoxy-1,2,4,5-tetrahydro-3-benzazepin-3-yl]-2,2,2-trifluoroethanone?
The IUPAC name of 1-[7-bromo-5-(hydroxymethyl)-8-methoxy-1,2,4,5-tetrahydro-3-benzazepin-3-yl]-2,2,2-trifluoroethanone (CID 22292783) is 1-[7-bromo-5-(hydroxymethyl)-8-methoxy-1,2,4,5-tetrahydro-3-benzazepin-3-yl]-2,2,2-trifluoroethanone.
What is the SMILES notation for 1-[7-bromo-5-(hydroxymethyl)-8-methoxy-1,2,4,5-tetrahydro-3-benzazepin-3-yl]-2,2,2-trifluoroethanone?
The canonical SMILES for 1-[7-bromo-5-(hydroxymethyl)-8-methoxy-1,2,4,5-tetrahydro-3-benzazepin-3-yl]-2,2,2-trifluoroethanone is COc1cc2c(cc1Br)C(CO)CN(C(=O)C(F)(F)F)CC2.
What is the InChIKey of 1-[7-bromo-5-(hydroxymethyl)-8-methoxy-1,2,4,5-tetrahydro-3-benzazepin-3-yl]-2,2,2-trifluoroethanone?
The InChIKey is HGKFAQCDLQNUGQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H15BrF3NO3/c1-22-12-4-8-2-3-19(13(21)14(16,17)18)6-9(7-20)10(8)5-11(12)15/h4-5,9,20H,2-3,6-7H2,1H3.
What are the key properties of 1-[7-bromo-5-(hydroxymethyl)-8-methoxy-1,2,4,5-tetrahydro-3-benzazepin-3-yl]-2,2,2-trifluoroethanone?
1-[7-bromo-5-(hydroxymethyl)-8-methoxy-1,2,4,5-tetrahydro-3-benzazepin-3-yl]-2,2,2-trifluoroethanone has a molecular weight of 382.18 g/mol, XLogP of 2.48, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[7-bromo-5-(hydroxymethyl)-8-methoxy-1,2,4,5-tetrahydro-3-benzazepin-3-yl]-2,2,2-trifluoroethanone is sourced from PubChem (CID 22292783), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).