benzyl (3R)-3-[5-[(2,4-dimethoxyphenyl)methylamino]-9-fluoro-7-methoxy-[1,2,4]triazolo[1,5-c]quinazolin-2-yl]-3-fluoropiperidine-1-carboxylate

C32H32F2N6O5 — CID 175707689

About benzyl (3R)-3-[5-[(2,4-dimethoxyphenyl)methylamino]-9-fluoro-7-methoxy-[1,2,4]triazolo[1,5-c]quinazolin-2-yl]-3-fluoropiperidine-1-carboxylate

benzyl (3R)-3-[5-[(2,4-dimethoxyphenyl)methylamino]-9-fluoro-7-methoxy-[1,2,4]triazolo[1,5-c]quinazolin-2-yl]-3-fluoropiperidine-1-carboxylate (PubChem CID 175707689) has the molecular formula C32H32F2N6O5 and a molecular weight of 618.64 g/mol. Its IUPAC name is benzyl (3R)-3-[5-[(2,4-dimethoxyphenyl)methylamino]-9-fluoro-7-methoxy-[1,2,4]triazolo[1,5-c]quinazolin-2-yl]-3-fluoropiperidine-1-carboxylate.

Molecular Properties

• Compound Name: benzyl (3R)-3-[5-[(2,4-dimethoxyphenyl)methylamino]-9-fluoro-7-methoxy-[1,2,4]triazolo[1,5-c]quinazolin-2-yl]-3-fluoropiperidine-1-carboxylate
• PubChem CID: 175707689
• Molecular Formula: C32H32F2N6O5
• Molecular Weight: 618.64 g/mol
• Exact Mass: 618.24
• IUPAC Name: benzyl (3R)-3-[5-[(2,4-dimethoxyphenyl)methylamino]-9-fluoro-7-methoxy-[1,2,4]triazolo[1,5-c]quinazolin-2-yl]-3-fluoropiperidine-1-carboxylate
• SMILES: COc1ccc(CNc2nc3c(OC)cc(F)cc3c3nc([C@@]4(F)CCCN(C(=O)OCc5ccccc5)C4)nn23)c(OC)c1
• InChI: InChI=1S/C32H32F2N6O5/c1-42-23-11-10-21(25(16-23)43-2)17-35-30-36-27-24(14-22(33)15-26(27)44-3)28-37-29(38-40(28)30)32(34)12-7-13-39(19-32)31(41)45-18-20-8-5-4-6-9-20/h4-6,8-11,14-16H,7,12-13,17-19H2,1-3H3,(H,35,36)/t32-/m1/s1
• InChIKey: HDVFZJFUIVZMMQ-JGCGQSQUSA-N
• XLogP: 5.65
• TPSA: 112.34 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 10
• Rotatable Bonds: 9
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	618.64
LogP ≤ 5	5.65
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

What is the IUPAC name of benzyl (3R)-3-[5-[(2,4-dimethoxyphenyl)methylamino]-9-fluoro-7-methoxy-[1,2,4]triazolo[1,5-c]quinazolin-2-yl]-3-fluoropiperidine-1-carboxylate?

The IUPAC name of benzyl (3R)-3-[5-[(2,4-dimethoxyphenyl)methylamino]-9-fluoro-7-methoxy-[1,2,4]triazolo[1,5-c]quinazolin-2-yl]-3-fluoropiperidine-1-carboxylate (CID 175707689) is benzyl (3R)-3-[5-[(2,4-dimethoxyphenyl)methylamino]-9-fluoro-7-methoxy-[1,2,4]triazolo[1,5-c]quinazolin-2-yl]-3-fluoropiperidine-1-carboxylate.

What is the SMILES notation for benzyl (3R)-3-[5-[(2,4-dimethoxyphenyl)methylamino]-9-fluoro-7-methoxy-[1,2,4]triazolo[1,5-c]quinazolin-2-yl]-3-fluoropiperidine-1-carboxylate?

The canonical SMILES for benzyl (3R)-3-[5-[(2,4-dimethoxyphenyl)methylamino]-9-fluoro-7-methoxy-[1,2,4]triazolo[1,5-c]quinazolin-2-yl]-3-fluoropiperidine-1-carboxylate is COc1ccc(CNc2nc3c(OC)cc(F)cc3c3nc([C@@]4(F)CCCN(C(=O)OCc5ccccc5)C4)nn23)c(OC)c1.

What is the InChIKey of benzyl (3R)-3-[5-[(2,4-dimethoxyphenyl)methylamino]-9-fluoro-7-methoxy-[1,2,4]triazolo[1,5-c]quinazolin-2-yl]-3-fluoropiperidine-1-carboxylate?

The InChIKey is HDVFZJFUIVZMMQ-JGCGQSQUSA-N. The full InChI is InChI=1S/C32H32F2N6O5/c1-42-23-11-10-21(25(16-23)43-2)17-35-30-36-27-24(14-22(33)15-26(27)44-3)28-37-29(38-40(28)30)32(34)12-7-13-39(19-32)31(41)45-18-20-8-5-4-6-9-20/h4-6,8-11,14-16H,7,12-13,17-19H2,1-3H3,(H,35,36)/t32-/m1/s1.

What are the key properties of benzyl (3R)-3-[5-[(2,4-dimethoxyphenyl)methylamino]-9-fluoro-7-methoxy-[1,2,4]triazolo[1,5-c]quinazolin-2-yl]-3-fluoropiperidine-1-carboxylate?

benzyl (3R)-3-[5-[(2,4-dimethoxyphenyl)methylamino]-9-fluoro-7-methoxy-[1,2,4]triazolo[1,5-c]quinazolin-2-yl]-3-fluoropiperidine-1-carboxylate has a molecular weight of 618.64 g/mol, XLogP of 5.65, 9 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for benzyl (3R)-3-[5-[(2,4-dimethoxyphenyl)methylamino]-9-fluoro-7-methoxy-[1,2,4]triazolo[1,5-c]quinazolin-2-yl]-3-fluoropiperidine-1-carboxylate is sourced from PubChem (CID 175707689), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).