1-[6-bromo-7-[(3S)-3-(morpholin-4-ylmethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]-3,4-dihydro-1H-isoquinolin-2-yl]-2,2,2-trifluoroethanone

C26H27BrF3N3O3 — CID 121453617

About 1-[6-bromo-7-[(3S)-3-(morpholin-4-ylmethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]-3,4-dihydro-1H-isoquinolin-2-yl]-2,2,2-trifluoroethanone

1-[6-bromo-7-[(3S)-3-(morpholin-4-ylmethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]-3,4-dihydro-1H-isoquinolin-2-yl]-2,2,2-trifluoroethanone (PubChem CID 121453617) has the molecular formula C26H27BrF3N3O3 and a molecular weight of 566.42 g/mol. Its IUPAC name is 1-[6-bromo-7-[(3S)-3-(morpholin-4-ylmethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]-3,4-dihydro-1H-isoquinolin-2-yl]-2,2,2-trifluoroethanone.

Molecular Properties

• Compound Name: 1-[6-bromo-7-[(3S)-3-(morpholin-4-ylmethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]-3,4-dihydro-1H-isoquinolin-2-yl]-2,2,2-trifluoroethanone
• PubChem CID: 121453617
• Molecular Formula: C26H27BrF3N3O3
• Molecular Weight: 566.42 g/mol
• Exact Mass: 565.12
• IUPAC Name: 1-[6-bromo-7-[(3S)-3-(morpholin-4-ylmethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]-3,4-dihydro-1H-isoquinolin-2-yl]-2,2,2-trifluoroethanone
• SMILES: O=C(c1cc2c(cc1Br)CCN(C(=O)C(F)(F)F)C2)N1Cc2ccccc2C[C@H]1CN1CCOCC1
• InChI: InChI=1S/C26H27BrF3N3O3/c27-23-13-18-5-6-32(25(35)26(28,29)30)14-20(18)12-22(23)24(34)33-15-19-4-2-1-3-17(19)11-21(33)16-31-7-9-36-10-8-31/h1-4,12-13,21H,5-11,14-16H2/t21-/m0/s1
• InChIKey: GWEXNILFWMIAQA-NRFANRHFSA-N
• XLogP: 3.80
• TPSA: 53.09 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 3
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	566.42
LogP ≤ 5	3.80
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of 1-[6-bromo-7-[(3S)-3-(morpholin-4-ylmethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]-3,4-dihydro-1H-isoquinolin-2-yl]-2,2,2-trifluoroethanone?

The IUPAC name of 1-[6-bromo-7-[(3S)-3-(morpholin-4-ylmethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]-3,4-dihydro-1H-isoquinolin-2-yl]-2,2,2-trifluoroethanone (CID 121453617) is 1-[6-bromo-7-[(3S)-3-(morpholin-4-ylmethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]-3,4-dihydro-1H-isoquinolin-2-yl]-2,2,2-trifluoroethanone.

What is the SMILES notation for 1-[6-bromo-7-[(3S)-3-(morpholin-4-ylmethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]-3,4-dihydro-1H-isoquinolin-2-yl]-2,2,2-trifluoroethanone?

The canonical SMILES for 1-[6-bromo-7-[(3S)-3-(morpholin-4-ylmethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]-3,4-dihydro-1H-isoquinolin-2-yl]-2,2,2-trifluoroethanone is O=C(c1cc2c(cc1Br)CCN(C(=O)C(F)(F)F)C2)N1Cc2ccccc2C[C@H]1CN1CCOCC1.

What is the InChIKey of 1-[6-bromo-7-[(3S)-3-(morpholin-4-ylmethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]-3,4-dihydro-1H-isoquinolin-2-yl]-2,2,2-trifluoroethanone?

The InChIKey is GWEXNILFWMIAQA-NRFANRHFSA-N. The full InChI is InChI=1S/C26H27BrF3N3O3/c27-23-13-18-5-6-32(25(35)26(28,29)30)14-20(18)12-22(23)24(34)33-15-19-4-2-1-3-17(19)11-21(33)16-31-7-9-36-10-8-31/h1-4,12-13,21H,5-11,14-16H2/t21-/m0/s1.

What are the key properties of 1-[6-bromo-7-[(3S)-3-(morpholin-4-ylmethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]-3,4-dihydro-1H-isoquinolin-2-yl]-2,2,2-trifluoroethanone?

1-[6-bromo-7-[(3S)-3-(morpholin-4-ylmethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]-3,4-dihydro-1H-isoquinolin-2-yl]-2,2,2-trifluoroethanone has a molecular weight of 566.42 g/mol, XLogP of 3.80, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[6-bromo-7-[(3S)-3-(morpholin-4-ylmethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]-3,4-dihydro-1H-isoquinolin-2-yl]-2,2,2-trifluoroethanone is sourced from PubChem (CID 121453617), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).