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

C29H31F2N5O2 — CID 166093649

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

6-[2-amino-5-[3-(azetidin-1-ylmethyl)-4-[(2S)-2-methylmorpholin-4-yl]phenyl]-6-fluoro-3-pyridinyl]-7-fluoro-3,4-dihydro-2H-isoquinolin-1-one (PubChem CID 166093649) has the molecular formula C29H31F2N5O2 and a molecular weight of 519.60 g/mol. Its IUPAC name is 6-[2-amino-5-[3-(azetidin-1-ylmethyl)-4-[(2S)-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-(azetidin-1-ylmethyl)-4-[(2S)-2-methylmorpholin-4-yl]phenyl]-6-fluoro-3-pyridinyl]-7-fluoro-3,4-dihydro-2H-isoquinolin-1-one
• PubChem CID: 166093649
• Molecular Formula: C29H31F2N5O2
• Molecular Weight: 519.60 g/mol
• Exact Mass: 519.24
• IUPAC Name: 6-[2-amino-5-[3-(azetidin-1-ylmethyl)-4-[(2S)-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)cc2CN2CCC2)CCO1
• InChI: InChI=1S/C29H31F2N5O2/c1-17-15-36(9-10-38-17)26-4-3-18(11-20(26)16-35-7-2-8-35)21-13-24(28(32)34-27(21)31)23-12-19-5-6-33-29(37)22(19)14-25(23)30/h3-4,11-14,17H,2,5-10,15-16H2,1H3,(H2,32,34)(H,33,37)/t17-/m0/s1
• InChIKey: ZOZIUNVYVIVSTC-KRWDZBQOSA-N
• XLogP: 3.99
• TPSA: 83.72 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 5
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	519.60
LogP ≤ 5	3.99
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-(azetidin-1-ylmethyl)-4-[(2S)-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-(azetidin-1-ylmethyl)-4-[(2S)-2-methylmorpholin-4-yl]phenyl]-6-fluoro-3-pyridinyl]-7-fluoro-3,4-dihydro-2H-isoquinolin-1-one (CID 166093649) is 6-[2-amino-5-[3-(azetidin-1-ylmethyl)-4-[(2S)-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-(azetidin-1-ylmethyl)-4-[(2S)-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-(azetidin-1-ylmethyl)-4-[(2S)-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)cc2CN2CCC2)CCO1.

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

The InChIKey is ZOZIUNVYVIVSTC-KRWDZBQOSA-N. The full InChI is InChI=1S/C29H31F2N5O2/c1-17-15-36(9-10-38-17)26-4-3-18(11-20(26)16-35-7-2-8-35)21-13-24(28(32)34-27(21)31)23-12-19-5-6-33-29(37)22(19)14-25(23)30/h3-4,11-14,17H,2,5-10,15-16H2,1H3,(H2,32,34)(H,33,37)/t17-/m0/s1.

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

6-[2-amino-5-[3-(azetidin-1-ylmethyl)-4-[(2S)-2-methylmorpholin-4-yl]phenyl]-6-fluoro-3-pyridinyl]-7-fluoro-3,4-dihydro-2H-isoquinolin-1-one has a molecular weight of 519.60 g/mol, XLogP of 3.99, 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-(azetidin-1-ylmethyl)-4-[(2S)-2-methylmorpholin-4-yl]phenyl]-6-fluoro-3-pyridinyl]-7-fluoro-3,4-dihydro-2H-isoquinolin-1-one is sourced from PubChem (CID 166093649), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).