3-(7-cyano-4-oxoquinazolin-3-yl)-N-[7-fluoro-2,4-dioxo-3-[[(2S)-oxolan-2-yl]methyl]-1-propan-2-ylquinazolin-6-yl]piperidine-1-carboxamide

C31H32FN7O5 — CID 130396536

About 3-(7-cyano-4-oxoquinazolin-3-yl)-N-[7-fluoro-2,4-dioxo-3-[[(2S)-oxolan-2-yl]methyl]-1-propan-2-ylquinazolin-6-yl]piperidine-1-carboxamide

3-(7-cyano-4-oxoquinazolin-3-yl)-N-[7-fluoro-2,4-dioxo-3-[[(2S)-oxolan-2-yl]methyl]-1-propan-2-ylquinazolin-6-yl]piperidine-1-carboxamide (PubChem CID 130396536) has the molecular formula C31H32FN7O5 and a molecular weight of 601.64 g/mol. Its IUPAC name is 3-(7-cyano-4-oxoquinazolin-3-yl)-N-[7-fluoro-2,4-dioxo-3-[[(2S)-oxolan-2-yl]methyl]-1-propan-2-ylquinazolin-6-yl]piperidine-1-carboxamide.

Molecular Properties

• Compound Name: 3-(7-cyano-4-oxoquinazolin-3-yl)-N-[7-fluoro-2,4-dioxo-3-[[(2S)-oxolan-2-yl]methyl]-1-propan-2-ylquinazolin-6-yl]piperidine-1-carboxamide
• PubChem CID: 130396536
• Molecular Formula: C31H32FN7O5
• Molecular Weight: 601.64 g/mol
• Exact Mass: 601.24
• IUPAC Name: 3-(7-cyano-4-oxoquinazolin-3-yl)-N-[7-fluoro-2,4-dioxo-3-[[(2S)-oxolan-2-yl]methyl]-1-propan-2-ylquinazolin-6-yl]piperidine-1-carboxamide
• SMILES: CC(C)n1c(=O)n(C[C@@H]2CCCO2)c(=O)c2cc(NC(=O)N3CCCC(n4cnc5cc(C#N)ccc5c4=O)C3)c(F)cc21
• InChI: InChI=1S/C31H32FN7O5/c1-18(2)39-27-13-24(32)26(12-23(27)29(41)37(31(39)43)16-21-6-4-10-44-21)35-30(42)36-9-3-5-20(15-36)38-17-34-25-11-19(14-33)7-8-22(25)28(38)40/h7-8,11-13,17-18,20-21H,3-6,9-10,15-16H2,1-2H3,(H,35,42)/t20?,21-/m0/s1
• InChIKey: VCEMETRYRXVFRI-LBAQZLPGSA-N
• XLogP: 3.51
• TPSA: 144.25 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 10
• Rotatable Bonds: 5
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	601.64
LogP ≤ 5	3.51
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

What is the IUPAC name of 3-(7-cyano-4-oxoquinazolin-3-yl)-N-[7-fluoro-2,4-dioxo-3-[[(2S)-oxolan-2-yl]methyl]-1-propan-2-ylquinazolin-6-yl]piperidine-1-carboxamide?

The IUPAC name of 3-(7-cyano-4-oxoquinazolin-3-yl)-N-[7-fluoro-2,4-dioxo-3-[[(2S)-oxolan-2-yl]methyl]-1-propan-2-ylquinazolin-6-yl]piperidine-1-carboxamide (CID 130396536) is 3-(7-cyano-4-oxoquinazolin-3-yl)-N-[7-fluoro-2,4-dioxo-3-[[(2S)-oxolan-2-yl]methyl]-1-propan-2-ylquinazolin-6-yl]piperidine-1-carboxamide.

What is the SMILES notation for 3-(7-cyano-4-oxoquinazolin-3-yl)-N-[7-fluoro-2,4-dioxo-3-[[(2S)-oxolan-2-yl]methyl]-1-propan-2-ylquinazolin-6-yl]piperidine-1-carboxamide?

The canonical SMILES for 3-(7-cyano-4-oxoquinazolin-3-yl)-N-[7-fluoro-2,4-dioxo-3-[[(2S)-oxolan-2-yl]methyl]-1-propan-2-ylquinazolin-6-yl]piperidine-1-carboxamide is CC(C)n1c(=O)n(C[C@@H]2CCCO2)c(=O)c2cc(NC(=O)N3CCCC(n4cnc5cc(C#N)ccc5c4=O)C3)c(F)cc21.

What is the InChIKey of 3-(7-cyano-4-oxoquinazolin-3-yl)-N-[7-fluoro-2,4-dioxo-3-[[(2S)-oxolan-2-yl]methyl]-1-propan-2-ylquinazolin-6-yl]piperidine-1-carboxamide?

The InChIKey is VCEMETRYRXVFRI-LBAQZLPGSA-N. The full InChI is InChI=1S/C31H32FN7O5/c1-18(2)39-27-13-24(32)26(12-23(27)29(41)37(31(39)43)16-21-6-4-10-44-21)35-30(42)36-9-3-5-20(15-36)38-17-34-25-11-19(14-33)7-8-22(25)28(38)40/h7-8,11-13,17-18,20-21H,3-6,9-10,15-16H2,1-2H3,(H,35,42)/t20?,21-/m0/s1.

What are the key properties of 3-(7-cyano-4-oxoquinazolin-3-yl)-N-[7-fluoro-2,4-dioxo-3-[[(2S)-oxolan-2-yl]methyl]-1-propan-2-ylquinazolin-6-yl]piperidine-1-carboxamide?

3-(7-cyano-4-oxoquinazolin-3-yl)-N-[7-fluoro-2,4-dioxo-3-[[(2S)-oxolan-2-yl]methyl]-1-propan-2-ylquinazolin-6-yl]piperidine-1-carboxamide has a molecular weight of 601.64 g/mol, XLogP of 3.51, 5 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 3-(7-cyano-4-oxoquinazolin-3-yl)-N-[7-fluoro-2,4-dioxo-3-[[(2S)-oxolan-2-yl]methyl]-1-propan-2-ylquinazolin-6-yl]piperidine-1-carboxamide is sourced from PubChem (CID 130396536), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).