6-[2-amino-5-[3-[(dimethylamino)methyl]-4-[(2R)-2-methylmorpholin-4-yl]phenyl]-6-fluoro-3-pyridinyl]-7-fluoro-3,4-dihydro-2H-isoquinolin-1-one

C28H31F2N5O2 — CID 166094561

About 6-[2-amino-5-[3-[(dimethylamino)methyl]-4-[(2R)-2-methylmorpholin-4-yl]phenyl]-6-fluoro-3-pyridinyl]-7-fluoro-3,4-dihydro-2H-isoquinolin-1-one

6-[2-amino-5-[3-[(dimethylamino)methyl]-4-[(2R)-2-methylmorpholin-4-yl]phenyl]-6-fluoro-3-pyridinyl]-7-fluoro-3,4-dihydro-2H-isoquinolin-1-one (PubChem CID 166094561) has the molecular formula C28H31F2N5O2 and a molecular weight of 507.59 g/mol. Its IUPAC name is 6-[2-amino-5-[3-[(dimethylamino)methyl]-4-[(2R)-2-methylmorpholin-4-yl]phenyl]-6-fluoro-3-pyridinyl]-7-fluoro-3,4-dihydro-2H-isoquinolin-1-one.

Molecular Properties

• Compound Name: 6-[2-amino-5-[3-[(dimethylamino)methyl]-4-[(2R)-2-methylmorpholin-4-yl]phenyl]-6-fluoro-3-pyridinyl]-7-fluoro-3,4-dihydro-2H-isoquinolin-1-one
• PubChem CID: 166094561
• Molecular Formula: C28H31F2N5O2
• Molecular Weight: 507.59 g/mol
• Exact Mass: 507.24
• IUPAC Name: 6-[2-amino-5-[3-[(dimethylamino)methyl]-4-[(2R)-2-methylmorpholin-4-yl]phenyl]-6-fluoro-3-pyridinyl]-7-fluoro-3,4-dihydro-2H-isoquinolin-1-one
• SMILES: C[C@@H]1CN(c2ccc(-c3cc(-c4cc5c(cc4F)C(=O)NCC5)c(N)nc3F)cc2CN(C)C)CCO1
• InChI: InChI=1S/C28H31F2N5O2/c1-16-14-35(8-9-37-16)25-5-4-17(10-19(25)15-34(2)3)20-12-23(27(31)33-26(20)30)22-11-18-6-7-32-28(36)21(18)13-24(22)29/h4-5,10-13,16H,6-9,14-15H2,1-3H3,(H2,31,33)(H,32,36)/t16-/m1/s1
• InChIKey: QOJYSOGYOYWKPM-MRXNPFEDSA-N
• XLogP: 3.85
• TPSA: 83.72 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 5
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	507.59
LogP ≤ 5	3.85
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

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-5-[3-[(dimethylamino)methyl]-4-[(2R)-2-methylmorpholin-4-yl]phenyl]-6-fluoro-3-pyridinyl]-7-fluoro-3,4-dihydro-2H-isoquinolin-1-one?

The IUPAC name of 6-[2-amino-5-[3-[(dimethylamino)methyl]-4-[(2R)-2-methylmorpholin-4-yl]phenyl]-6-fluoro-3-pyridinyl]-7-fluoro-3,4-dihydro-2H-isoquinolin-1-one (CID 166094561) is 6-[2-amino-5-[3-[(dimethylamino)methyl]-4-[(2R)-2-methylmorpholin-4-yl]phenyl]-6-fluoro-3-pyridinyl]-7-fluoro-3,4-dihydro-2H-isoquinolin-1-one.

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

The canonical SMILES for 6-[2-amino-5-[3-[(dimethylamino)methyl]-4-[(2R)-2-methylmorpholin-4-yl]phenyl]-6-fluoro-3-pyridinyl]-7-fluoro-3,4-dihydro-2H-isoquinolin-1-one is C[C@@H]1CN(c2ccc(-c3cc(-c4cc5c(cc4F)C(=O)NCC5)c(N)nc3F)cc2CN(C)C)CCO1.

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

The InChIKey is QOJYSOGYOYWKPM-MRXNPFEDSA-N. The full InChI is InChI=1S/C28H31F2N5O2/c1-16-14-35(8-9-37-16)25-5-4-17(10-19(25)15-34(2)3)20-12-23(27(31)33-26(20)30)22-11-18-6-7-32-28(36)21(18)13-24(22)29/h4-5,10-13,16H,6-9,14-15H2,1-3H3,(H2,31,33)(H,32,36)/t16-/m1/s1.

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

6-[2-amino-5-[3-[(dimethylamino)methyl]-4-[(2R)-2-methylmorpholin-4-yl]phenyl]-6-fluoro-3-pyridinyl]-7-fluoro-3,4-dihydro-2H-isoquinolin-1-one has a molecular weight of 507.59 g/mol, XLogP of 3.85, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 6-[2-amino-5-[3-[(dimethylamino)methyl]-4-[(2R)-2-methylmorpholin-4-yl]phenyl]-6-fluoro-3-pyridinyl]-7-fluoro-3,4-dihydro-2H-isoquinolin-1-one is sourced from PubChem (CID 166094561), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).