(2R)-4-[4-(8-fluoro-2-oxo-1,4-dihydroquinazolin-3-yl)piperidin-1-yl]-2-[(7-methyl-1H-indazol-5-yl)methyl]-1-(4-piperidin-1-ylpiperidin-1-yl)butane-1,4-dione

C36H46FN7O3 — CID 70695974

About (2R)-4-[4-(8-fluoro-2-oxo-1,4-dihydroquinazolin-3-yl)piperidin-1-yl]-2-[(7-methyl-1H-indazol-5-yl)methyl]-1-(4-piperidin-1-ylpiperidin-1-yl)butane-1,4-dione

(2R)-4-[4-(8-fluoro-2-oxo-1,4-dihydroquinazolin-3-yl)piperidin-1-yl]-2-[(7-methyl-1H-indazol-5-yl)methyl]-1-(4-piperidin-1-ylpiperidin-1-yl)butane-1,4-dione (PubChem CID 70695974) has the molecular formula C36H46FN7O3 and a molecular weight of 643.81 g/mol. Its IUPAC name is (2R)-4-[4-(8-fluoro-2-oxo-1,4-dihydroquinazolin-3-yl)piperidin-1-yl]-2-[(7-methyl-1H-indazol-5-yl)methyl]-1-(4-piperidin-1-ylpiperidin-1-yl)butane-1,4-dione.

Molecular Properties

• Compound Name: (2R)-4-[4-(8-fluoro-2-oxo-1,4-dihydroquinazolin-3-yl)piperidin-1-yl]-2-[(7-methyl-1H-indazol-5-yl)methyl]-1-(4-piperidin-1-ylpiperidin-1-yl)butane-1,4-dione
• PubChem CID: 70695974
• Molecular Formula: C36H46FN7O3
• Molecular Weight: 643.81 g/mol
• Exact Mass: 643.36
• IUPAC Name: (2R)-4-[4-(8-fluoro-2-oxo-1,4-dihydroquinazolin-3-yl)piperidin-1-yl]-2-[(7-methyl-1H-indazol-5-yl)methyl]-1-(4-piperidin-1-ylpiperidin-1-yl)butane-1,4-dione
• SMILES: Cc1cc(C[C@H](CC(=O)N2CCC(N3Cc4cccc(F)c4NC3=O)CC2)C(=O)N2CCC(N3CCCCC3)CC2)cc2cn[nH]c12
• InChI: InChI=1S/C36H46FN7O3/c1-24-18-25(20-28-22-38-40-33(24)28)19-27(35(46)43-16-8-29(9-17-43)41-12-3-2-4-13-41)21-32(45)42-14-10-30(11-15-42)44-23-26-6-5-7-31(37)34(26)39-36(44)47/h5-7,18,20,22,27,29-30H,2-4,8-17,19,21,23H2,1H3,(H,38,40)(H,39,47)/t27-/m1/s1
• InChIKey: JEMFIEOMEUZLBA-HHHXNRCGSA-N
• XLogP: 5.07
• TPSA: 104.88 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 7
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	643.81
LogP ≤ 5	5.07
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of (2R)-4-[4-(8-fluoro-2-oxo-1,4-dihydroquinazolin-3-yl)piperidin-1-yl]-2-[(7-methyl-1H-indazol-5-yl)methyl]-1-(4-piperidin-1-ylpiperidin-1-yl)butane-1,4-dione?

The IUPAC name of (2R)-4-[4-(8-fluoro-2-oxo-1,4-dihydroquinazolin-3-yl)piperidin-1-yl]-2-[(7-methyl-1H-indazol-5-yl)methyl]-1-(4-piperidin-1-ylpiperidin-1-yl)butane-1,4-dione (CID 70695974) is (2R)-4-[4-(8-fluoro-2-oxo-1,4-dihydroquinazolin-3-yl)piperidin-1-yl]-2-[(7-methyl-1H-indazol-5-yl)methyl]-1-(4-piperidin-1-ylpiperidin-1-yl)butane-1,4-dione.

What is the SMILES notation for (2R)-4-[4-(8-fluoro-2-oxo-1,4-dihydroquinazolin-3-yl)piperidin-1-yl]-2-[(7-methyl-1H-indazol-5-yl)methyl]-1-(4-piperidin-1-ylpiperidin-1-yl)butane-1,4-dione?

The canonical SMILES for (2R)-4-[4-(8-fluoro-2-oxo-1,4-dihydroquinazolin-3-yl)piperidin-1-yl]-2-[(7-methyl-1H-indazol-5-yl)methyl]-1-(4-piperidin-1-ylpiperidin-1-yl)butane-1,4-dione is Cc1cc(C[C@H](CC(=O)N2CCC(N3Cc4cccc(F)c4NC3=O)CC2)C(=O)N2CCC(N3CCCCC3)CC2)cc2cn[nH]c12.

What is the InChIKey of (2R)-4-[4-(8-fluoro-2-oxo-1,4-dihydroquinazolin-3-yl)piperidin-1-yl]-2-[(7-methyl-1H-indazol-5-yl)methyl]-1-(4-piperidin-1-ylpiperidin-1-yl)butane-1,4-dione?

The InChIKey is JEMFIEOMEUZLBA-HHHXNRCGSA-N. The full InChI is InChI=1S/C36H46FN7O3/c1-24-18-25(20-28-22-38-40-33(24)28)19-27(35(46)43-16-8-29(9-17-43)41-12-3-2-4-13-41)21-32(45)42-14-10-30(11-15-42)44-23-26-6-5-7-31(37)34(26)39-36(44)47/h5-7,18,20,22,27,29-30H,2-4,8-17,19,21,23H2,1H3,(H,38,40)(H,39,47)/t27-/m1/s1.

What are the key properties of (2R)-4-[4-(8-fluoro-2-oxo-1,4-dihydroquinazolin-3-yl)piperidin-1-yl]-2-[(7-methyl-1H-indazol-5-yl)methyl]-1-(4-piperidin-1-ylpiperidin-1-yl)butane-1,4-dione?

(2R)-4-[4-(8-fluoro-2-oxo-1,4-dihydroquinazolin-3-yl)piperidin-1-yl]-2-[(7-methyl-1H-indazol-5-yl)methyl]-1-(4-piperidin-1-ylpiperidin-1-yl)butane-1,4-dione has a molecular weight of 643.81 g/mol, XLogP of 5.07, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (2R)-4-[4-(8-fluoro-2-oxo-1,4-dihydroquinazolin-3-yl)piperidin-1-yl]-2-[(7-methyl-1H-indazol-5-yl)methyl]-1-(4-piperidin-1-ylpiperidin-1-yl)butane-1,4-dione is sourced from PubChem (CID 70695974), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).