6-[2-amino-6-fluoro-5-[4-morpholin-4-yl-3-(morpholin-4-ylmethyl)phenyl]-3-pyridinyl]-7-fluoro-3,4-dihydro-2H-isoquinolin-1-one

C₂₉H₃₁F₂N₅O₃ — CID 166094695

About 6-[2-amino-6-fluoro-5-[4-morpholin-4-yl-3-(morpholin-4-ylmethyl)phenyl]-3-pyridinyl]-7-fluoro-3,4-dihydro-2H-isoquinolin-1-one

6-[2-amino-6-fluoro-5-[4-morpholin-4-yl-3-(morpholin-4-ylmethyl)phenyl]-3-pyridinyl]-7-fluoro-3,4-dihydro-2H-isoquinolin-1-one (PubChem CID 166094695) has the molecular formula C₂₉H₃₁F₂N₅O₃ and a molecular weight of 535.60 g/mol. Its IUPAC name is 6-[2-amino-6-fluoro-5-[4-morpholin-4-yl-3-(morpholin-4-ylmethyl)phenyl]-3-pyridinyl]-7-fluoro-3,4-dihydro-2H-isoquinolin-1-one.

Molecular Properties

• Compound Name: 6-[2-amino-6-fluoro-5-[4-morpholin-4-yl-3-(morpholin-4-ylmethyl)phenyl]-3-pyridinyl]-7-fluoro-3,4-dihydro-2H-isoquinolin-1-one
• PubChem CID: 166094695
• Molecular Formula: C₂₉H₃₁F₂N₅O₃
• Molecular Weight: 535.60 g/mol
• Exact Mass: 535.24
• IUPAC Name: 6-[2-amino-6-fluoro-5-[4-morpholin-4-yl-3-(morpholin-4-ylmethyl)phenyl]-3-pyridinyl]-7-fluoro-3,4-dihydro-2H-isoquinolin-1-one
• SMILES: Nc1nc(F)c(-c2ccc(N3CCOCC3)c(CN3CCOCC3)c2)cc1-c1cc2c(cc1F)C(=O)NCC2
• InChI: InChI=1S/C29H31F2N5O3/c30-25-16-22-19(3-4-33-29(22)37)14-23(25)24-15-21(27(31)34-28(24)32)18-1-2-26(36-7-11-39-12-8-36)20(13-18)17-35-5-9-38-10-6-35/h1-2,13-16H,3-12,17H2,(H2,32,34)(H,33,37)
• InChIKey: LICITHBPBLZRGN-UHFFFAOYSA-N
• XLogP: 3.23
• TPSA: 92.95 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 5
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	535.60
LogP ≤ 5	3.23
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 6-[2-amino-6-fluoro-5-[4-morpholin-4-yl-3-(morpholin-4-ylmethyl)phenyl]-3-pyridinyl]-7-fluoro-3,4-dihydro-2H-isoquinolin-1-one?

The IUPAC name of 6-[2-amino-6-fluoro-5-[4-morpholin-4-yl-3-(morpholin-4-ylmethyl)phenyl]-3-pyridinyl]-7-fluoro-3,4-dihydro-2H-isoquinolin-1-one (CID 166094695) is 6-[2-amino-6-fluoro-5-[4-morpholin-4-yl-3-(morpholin-4-ylmethyl)phenyl]-3-pyridinyl]-7-fluoro-3,4-dihydro-2H-isoquinolin-1-one.

What is the SMILES notation for 6-[2-amino-6-fluoro-5-[4-morpholin-4-yl-3-(morpholin-4-ylmethyl)phenyl]-3-pyridinyl]-7-fluoro-3,4-dihydro-2H-isoquinolin-1-one?

The canonical SMILES for 6-[2-amino-6-fluoro-5-[4-morpholin-4-yl-3-(morpholin-4-ylmethyl)phenyl]-3-pyridinyl]-7-fluoro-3,4-dihydro-2H-isoquinolin-1-one is Nc1nc(F)c(-c2ccc(N3CCOCC3)c(CN3CCOCC3)c2)cc1-c1cc2c(cc1F)C(=O)NCC2.

What is the InChIKey of 6-[2-amino-6-fluoro-5-[4-morpholin-4-yl-3-(morpholin-4-ylmethyl)phenyl]-3-pyridinyl]-7-fluoro-3,4-dihydro-2H-isoquinolin-1-one?

The InChIKey is LICITHBPBLZRGN-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H31F2N5O3/c30-25-16-22-19(3-4-33-29(22)37)14-23(25)24-15-21(27(31)34-28(24)32)18-1-2-26(36-7-11-39-12-8-36)20(13-18)17-35-5-9-38-10-6-35/h1-2,13-16H,3-12,17H2,(H2,32,34)(H,33,37).

What are the key properties of 6-[2-amino-6-fluoro-5-[4-morpholin-4-yl-3-(morpholin-4-ylmethyl)phenyl]-3-pyridinyl]-7-fluoro-3,4-dihydro-2H-isoquinolin-1-one?

6-[2-amino-6-fluoro-5-[4-morpholin-4-yl-3-(morpholin-4-ylmethyl)phenyl]-3-pyridinyl]-7-fluoro-3,4-dihydro-2H-isoquinolin-1-one has a molecular weight of 535.60 g/mol, XLogP of 3.23, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 6-[2-amino-6-fluoro-5-[4-morpholin-4-yl-3-(morpholin-4-ylmethyl)phenyl]-3-pyridinyl]-7-fluoro-3,4-dihydro-2H-isoquinolin-1-one is sourced from PubChem (CID 166094695), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 166094695 — identifiers, structure, computed properties (public domain)

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