(3R)-1-[7-(8-ethynyl-7-fluoronaphthalen-1-yl)-8-fluoro-6-nitro-2-(oxan-4-ylmethoxy)quinazolin-4-yl]-3-methylpiperidin-3-ol

C32H30F2N4O5 — CID 175916506

About (3R)-1-[7-(8-ethynyl-7-fluoronaphthalen-1-yl)-8-fluoro-6-nitro-2-(oxan-4-ylmethoxy)quinazolin-4-yl]-3-methylpiperidin-3-ol

(3R)-1-[7-(8-ethynyl-7-fluoronaphthalen-1-yl)-8-fluoro-6-nitro-2-(oxan-4-ylmethoxy)quinazolin-4-yl]-3-methylpiperidin-3-ol (PubChem CID 175916506) has the molecular formula C32H30F2N4O5 and a molecular weight of 588.61 g/mol. Its IUPAC name is (3R)-1-[7-(8-ethynyl-7-fluoronaphthalen-1-yl)-8-fluoro-6-nitro-2-(oxan-4-ylmethoxy)quinazolin-4-yl]-3-methylpiperidin-3-ol.

Molecular Properties

• Compound Name: (3R)-1-[7-(8-ethynyl-7-fluoronaphthalen-1-yl)-8-fluoro-6-nitro-2-(oxan-4-ylmethoxy)quinazolin-4-yl]-3-methylpiperidin-3-ol
• PubChem CID: 175916506
• Molecular Formula: C32H30F2N4O5
• Molecular Weight: 588.61 g/mol
• Exact Mass: 588.22
• IUPAC Name: (3R)-1-[7-(8-ethynyl-7-fluoronaphthalen-1-yl)-8-fluoro-6-nitro-2-(oxan-4-ylmethoxy)quinazolin-4-yl]-3-methylpiperidin-3-ol
• SMILES: C#Cc1c(F)ccc2cccc(-c3c([N+](=O)[O-])cc4c(N5CCC[C@@](C)(O)C5)nc(OCC5CCOCC5)nc4c3F)c12
• InChI: InChI=1S/C32H30F2N4O5/c1-3-21-24(33)9-8-20-6-4-7-22(26(20)21)27-25(38(40)41)16-23-29(28(27)34)35-31(43-17-19-10-14-42-15-11-19)36-30(23)37-13-5-12-32(2,39)18-37/h1,4,6-9,16,19,39H,5,10-15,17-18H2,2H3/t32-/m1/s1
• InChIKey: CFMWXLUKMIMRFW-JGCGQSQUSA-N
• XLogP: 5.77
• TPSA: 110.85 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 6
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	588.61
LogP ≤ 5	5.77
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (3R)-1-[7-(8-ethynyl-7-fluoronaphthalen-1-yl)-8-fluoro-6-nitro-2-(oxan-4-ylmethoxy)quinazolin-4-yl]-3-methylpiperidin-3-ol?

The IUPAC name of (3R)-1-[7-(8-ethynyl-7-fluoronaphthalen-1-yl)-8-fluoro-6-nitro-2-(oxan-4-ylmethoxy)quinazolin-4-yl]-3-methylpiperidin-3-ol (CID 175916506) is (3R)-1-[7-(8-ethynyl-7-fluoronaphthalen-1-yl)-8-fluoro-6-nitro-2-(oxan-4-ylmethoxy)quinazolin-4-yl]-3-methylpiperidin-3-ol.

What is the SMILES notation for (3R)-1-[7-(8-ethynyl-7-fluoronaphthalen-1-yl)-8-fluoro-6-nitro-2-(oxan-4-ylmethoxy)quinazolin-4-yl]-3-methylpiperidin-3-ol?

The canonical SMILES for (3R)-1-[7-(8-ethynyl-7-fluoronaphthalen-1-yl)-8-fluoro-6-nitro-2-(oxan-4-ylmethoxy)quinazolin-4-yl]-3-methylpiperidin-3-ol is C#Cc1c(F)ccc2cccc(-c3c([N+](=O)[O-])cc4c(N5CCC[C@@](C)(O)C5)nc(OCC5CCOCC5)nc4c3F)c12.

What is the InChIKey of (3R)-1-[7-(8-ethynyl-7-fluoronaphthalen-1-yl)-8-fluoro-6-nitro-2-(oxan-4-ylmethoxy)quinazolin-4-yl]-3-methylpiperidin-3-ol?

The InChIKey is CFMWXLUKMIMRFW-JGCGQSQUSA-N. The full InChI is InChI=1S/C32H30F2N4O5/c1-3-21-24(33)9-8-20-6-4-7-22(26(20)21)27-25(38(40)41)16-23-29(28(27)34)35-31(43-17-19-10-14-42-15-11-19)36-30(23)37-13-5-12-32(2,39)18-37/h1,4,6-9,16,19,39H,5,10-15,17-18H2,2H3/t32-/m1/s1.

What are the key properties of (3R)-1-[7-(8-ethynyl-7-fluoronaphthalen-1-yl)-8-fluoro-6-nitro-2-(oxan-4-ylmethoxy)quinazolin-4-yl]-3-methylpiperidin-3-ol?

(3R)-1-[7-(8-ethynyl-7-fluoronaphthalen-1-yl)-8-fluoro-6-nitro-2-(oxan-4-ylmethoxy)quinazolin-4-yl]-3-methylpiperidin-3-ol has a molecular weight of 588.61 g/mol, XLogP of 5.77, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for (3R)-1-[7-(8-ethynyl-7-fluoronaphthalen-1-yl)-8-fluoro-6-nitro-2-(oxan-4-ylmethoxy)quinazolin-4-yl]-3-methylpiperidin-3-ol is sourced from PubChem (CID 175916506), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).