benzyl 3-fluoro-6-[(2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-(6-methyl-2-pyridinyl)propoxy]quinoline-5-carboxylate

C31H32FN3O5 — CID 171085012

About benzyl 3-fluoro-6-[(2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-(6-methyl-2-pyridinyl)propoxy]quinoline-5-carboxylate

benzyl 3-fluoro-6-[(2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-(6-methyl-2-pyridinyl)propoxy]quinoline-5-carboxylate (PubChem CID 171085012) has the molecular formula C31H32FN3O5 and a molecular weight of 545.61 g/mol. Its IUPAC name is benzyl 3-fluoro-6-[(2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-(6-methyl-2-pyridinyl)propoxy]quinoline-5-carboxylate.

Molecular Properties

• Compound Name: benzyl 3-fluoro-6-[(2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-(6-methyl-2-pyridinyl)propoxy]quinoline-5-carboxylate
• PubChem CID: 171085012
• Molecular Formula: C31H32FN3O5
• Molecular Weight: 545.61 g/mol
• Exact Mass: 545.23
• IUPAC Name: benzyl 3-fluoro-6-[(2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-(6-methyl-2-pyridinyl)propoxy]quinoline-5-carboxylate
• SMILES: Cc1cccc(C[C@H](COc2ccc3ncc(F)cc3c2C(=O)OCc2ccccc2)NC(=O)OC(C)(C)C)n1
• InChI: InChI=1S/C31H32FN3O5/c1-20-9-8-12-23(34-20)16-24(35-30(37)40-31(2,3)4)19-38-27-14-13-26-25(15-22(32)17-33-26)28(27)29(36)39-18-21-10-6-5-7-11-21/h5-15,17,24H,16,18-19H2,1-4H3,(H,35,37)/t24-/m1/s1
• InChIKey: FQDKURRXUXATKU-XMMPIXPASA-N
• XLogP: 5.95
• TPSA: 99.64 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 9
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	545.61
LogP ≤ 5	5.95
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of benzyl 3-fluoro-6-[(2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-(6-methyl-2-pyridinyl)propoxy]quinoline-5-carboxylate?

The IUPAC name of benzyl 3-fluoro-6-[(2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-(6-methyl-2-pyridinyl)propoxy]quinoline-5-carboxylate (CID 171085012) is benzyl 3-fluoro-6-[(2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-(6-methyl-2-pyridinyl)propoxy]quinoline-5-carboxylate.

What is the SMILES notation for benzyl 3-fluoro-6-[(2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-(6-methyl-2-pyridinyl)propoxy]quinoline-5-carboxylate?

The canonical SMILES for benzyl 3-fluoro-6-[(2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-(6-methyl-2-pyridinyl)propoxy]quinoline-5-carboxylate is Cc1cccc(C[C@H](COc2ccc3ncc(F)cc3c2C(=O)OCc2ccccc2)NC(=O)OC(C)(C)C)n1.

What is the InChIKey of benzyl 3-fluoro-6-[(2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-(6-methyl-2-pyridinyl)propoxy]quinoline-5-carboxylate?

The InChIKey is FQDKURRXUXATKU-XMMPIXPASA-N. The full InChI is InChI=1S/C31H32FN3O5/c1-20-9-8-12-23(34-20)16-24(35-30(37)40-31(2,3)4)19-38-27-14-13-26-25(15-22(32)17-33-26)28(27)29(36)39-18-21-10-6-5-7-11-21/h5-15,17,24H,16,18-19H2,1-4H3,(H,35,37)/t24-/m1/s1.

What are the key properties of benzyl 3-fluoro-6-[(2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-(6-methyl-2-pyridinyl)propoxy]quinoline-5-carboxylate?

benzyl 3-fluoro-6-[(2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-(6-methyl-2-pyridinyl)propoxy]quinoline-5-carboxylate has a molecular weight of 545.61 g/mol, XLogP of 5.95, 9 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for benzyl 3-fluoro-6-[(2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-(6-methyl-2-pyridinyl)propoxy]quinoline-5-carboxylate is sourced from PubChem (CID 171085012), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).