[(3S)-6-fluoro-3-[(5-methyl-2-pyridinyl)oxymethyl]-3,4-dihydro-1H-isoquinolin-2-yl]-(1H-indol-2-yl)methanone;prop-1-ene

C28H28FN3O2 — CID 144882575

About [(3S)-6-fluoro-3-[(5-methyl-2-pyridinyl)oxymethyl]-3,4-dihydro-1H-isoquinolin-2-yl]-(1H-indol-2-yl)methanone;prop-1-ene

[(3S)-6-fluoro-3-[(5-methyl-2-pyridinyl)oxymethyl]-3,4-dihydro-1H-isoquinolin-2-yl]-(1H-indol-2-yl)methanone;prop-1-ene (PubChem CID 144882575) has the molecular formula C28H28FN3O2 and a molecular weight of 457.55 g/mol. Its IUPAC name is [(3S)-6-fluoro-3-[(5-methyl-2-pyridinyl)oxymethyl]-3,4-dihydro-1H-isoquinolin-2-yl]-(1H-indol-2-yl)methanone;prop-1-ene.

Molecular Properties

• Compound Name: [(3S)-6-fluoro-3-[(5-methyl-2-pyridinyl)oxymethyl]-3,4-dihydro-1H-isoquinolin-2-yl]-(1H-indol-2-yl)methanone;prop-1-ene
• PubChem CID: 144882575
• Molecular Formula: C28H28FN3O2
• Molecular Weight: 457.55 g/mol
• Exact Mass: 457.22
• IUPAC Name: [(3S)-6-fluoro-3-[(5-methyl-2-pyridinyl)oxymethyl]-3,4-dihydro-1H-isoquinolin-2-yl]-(1H-indol-2-yl)methanone;prop-1-ene
• SMILES: C=CC.Cc1ccc(OC[C@@H]2Cc3cc(F)ccc3CN2C(=O)c2cc3ccccc3[nH]2)nc1
• InChI: InChI=1S/C25H22FN3O2.C3H6/c1-16-6-9-24(27-13-16)31-15-21-11-19-10-20(26)8-7-18(19)14-29(21)25(30)23-12-17-4-2-3-5-22(17)28-23;1-3-2/h2-10,12-13,21,28H,11,14-15H2,1H3;3H,1H2,2H3/t21-;/m0./s1
• InChIKey: DLOBNRUYXKTBKY-BOXHHOBZSA-N
• XLogP: 5.85
• TPSA: 58.22 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 3
• Rotatable Bonds: 4
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	457.55
LogP ≤ 5	5.85
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	3

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [(3S)-6-fluoro-3-[(5-methyl-2-pyridinyl)oxymethyl]-3,4-dihydro-1H-isoquinolin-2-yl]-(1H-indol-2-yl)methanone;prop-1-ene?

The IUPAC name of [(3S)-6-fluoro-3-[(5-methyl-2-pyridinyl)oxymethyl]-3,4-dihydro-1H-isoquinolin-2-yl]-(1H-indol-2-yl)methanone;prop-1-ene (CID 144882575) is [(3S)-6-fluoro-3-[(5-methyl-2-pyridinyl)oxymethyl]-3,4-dihydro-1H-isoquinolin-2-yl]-(1H-indol-2-yl)methanone;prop-1-ene.

What is the SMILES notation for [(3S)-6-fluoro-3-[(5-methyl-2-pyridinyl)oxymethyl]-3,4-dihydro-1H-isoquinolin-2-yl]-(1H-indol-2-yl)methanone;prop-1-ene?

The canonical SMILES for [(3S)-6-fluoro-3-[(5-methyl-2-pyridinyl)oxymethyl]-3,4-dihydro-1H-isoquinolin-2-yl]-(1H-indol-2-yl)methanone;prop-1-ene is C=CC.Cc1ccc(OC[C@@H]2Cc3cc(F)ccc3CN2C(=O)c2cc3ccccc3[nH]2)nc1.

What is the InChIKey of [(3S)-6-fluoro-3-[(5-methyl-2-pyridinyl)oxymethyl]-3,4-dihydro-1H-isoquinolin-2-yl]-(1H-indol-2-yl)methanone;prop-1-ene?

The InChIKey is DLOBNRUYXKTBKY-BOXHHOBZSA-N. The full InChI is InChI=1S/C25H22FN3O2.C3H6/c1-16-6-9-24(27-13-16)31-15-21-11-19-10-20(26)8-7-18(19)14-29(21)25(30)23-12-17-4-2-3-5-22(17)28-23;1-3-2/h2-10,12-13,21,28H,11,14-15H2,1H3;3H,1H2,2H3/t21-;/m0./s1.

What are the key properties of [(3S)-6-fluoro-3-[(5-methyl-2-pyridinyl)oxymethyl]-3,4-dihydro-1H-isoquinolin-2-yl]-(1H-indol-2-yl)methanone;prop-1-ene?

[(3S)-6-fluoro-3-[(5-methyl-2-pyridinyl)oxymethyl]-3,4-dihydro-1H-isoquinolin-2-yl]-(1H-indol-2-yl)methanone;prop-1-ene has a molecular weight of 457.55 g/mol, XLogP of 5.85, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for [(3S)-6-fluoro-3-[(5-methyl-2-pyridinyl)oxymethyl]-3,4-dihydro-1H-isoquinolin-2-yl]-(1H-indol-2-yl)methanone;prop-1-ene is sourced from PubChem (CID 144882575), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).