6-[6-[3-cyano-7-fluoro-2-[(2-methylpropan-2-yl)oxycarbonylamino]thieno[3,2-c]pyridin-4-yl]-3-ethylsulfonyl-5-fluoro-7,9-dihydrofuro[3,4-f]quinazolin-1-yl]-3,6-diazabicyclo[3.1.1]heptane-3-carboxylic acid

C31H29F2N7O7S2 — CID 174188272

About 6-[6-[3-cyano-7-fluoro-2-[(2-methylpropan-2-yl)oxycarbonylamino]thieno[3,2-c]pyridin-4-yl]-3-ethylsulfonyl-5-fluoro-7,9-dihydrofuro[3,4-f]quinazolin-1-yl]-3,6-diazabicyclo[3.1.1]heptane-3-carboxylic acid

6-[6-[3-cyano-7-fluoro-2-[(2-methylpropan-2-yl)oxycarbonylamino]thieno[3,2-c]pyridin-4-yl]-3-ethylsulfonyl-5-fluoro-7,9-dihydrofuro[3,4-f]quinazolin-1-yl]-3,6-diazabicyclo[3.1.1]heptane-3-carboxylic acid (PubChem CID 174188272) has the molecular formula C31H29F2N7O7S2 and a molecular weight of 713.74 g/mol. Its IUPAC name is 6-[6-[3-cyano-7-fluoro-2-[(2-methylpropan-2-yl)oxycarbonylamino]thieno[3,2-c]pyridin-4-yl]-3-ethylsulfonyl-5-fluoro-7,9-dihydrofuro[3,4-f]quinazolin-1-yl]-3,6-diazabicyclo[3.1.1]heptane-3-carboxylic acid.

Molecular Properties

• Compound Name: 6-[6-[3-cyano-7-fluoro-2-[(2-methylpropan-2-yl)oxycarbonylamino]thieno[3,2-c]pyridin-4-yl]-3-ethylsulfonyl-5-fluoro-7,9-dihydrofuro[3,4-f]quinazolin-1-yl]-3,6-diazabicyclo[3.1.1]heptane-3-carboxylic acid
• PubChem CID: 174188272
• Molecular Formula: C31H29F2N7O7S2
• Molecular Weight: 713.74 g/mol
• Exact Mass: 713.15
• IUPAC Name: 6-[6-[3-cyano-7-fluoro-2-[(2-methylpropan-2-yl)oxycarbonylamino]thieno[3,2-c]pyridin-4-yl]-3-ethylsulfonyl-5-fluoro-7,9-dihydrofuro[3,4-f]quinazolin-1-yl]-3,6-diazabicyclo[3.1.1]heptane-3-carboxylic acid
• SMILES: CCS(=O)(=O)c1nc(N2C3CC2CN(C(=O)O)C3)c2c3c(c(-c4ncc(F)c5sc(NC(=O)OC(C)(C)C)c(C#N)c45)c(F)c2n1)COC3
• InChI: InChI=1S/C31H29F2N7O7S2/c1-5-49(44,45)28-36-24-21(26(37-28)40-13-6-14(40)10-39(9-13)30(42)43)17-12-46-11-16(17)19(22(24)33)23-20-15(7-34)27(38-29(41)47-31(2,3)4)48-25(20)18(32)8-35-23/h8,13-14H,5-6,9-12H2,1-4H3,(H,38,41)(H,42,43)
• InChIKey: UBXBJIMZBJYISC-UHFFFAOYSA-N
• XLogP: 5.17
• TPSA: 187.94 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 12
• Rotatable Bonds: 5
• Heavy Atoms: 49
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	713.74
LogP ≤ 5	5.17
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	12

Frequently Asked Questions

What is the IUPAC name of 6-[6-[3-cyano-7-fluoro-2-[(2-methylpropan-2-yl)oxycarbonylamino]thieno[3,2-c]pyridin-4-yl]-3-ethylsulfonyl-5-fluoro-7,9-dihydrofuro[3,4-f]quinazolin-1-yl]-3,6-diazabicyclo[3.1.1]heptane-3-carboxylic acid?

The IUPAC name of 6-[6-[3-cyano-7-fluoro-2-[(2-methylpropan-2-yl)oxycarbonylamino]thieno[3,2-c]pyridin-4-yl]-3-ethylsulfonyl-5-fluoro-7,9-dihydrofuro[3,4-f]quinazolin-1-yl]-3,6-diazabicyclo[3.1.1]heptane-3-carboxylic acid (CID 174188272) is 6-[6-[3-cyano-7-fluoro-2-[(2-methylpropan-2-yl)oxycarbonylamino]thieno[3,2-c]pyridin-4-yl]-3-ethylsulfonyl-5-fluoro-7,9-dihydrofuro[3,4-f]quinazolin-1-yl]-3,6-diazabicyclo[3.1.1]heptane-3-carboxylic acid.

What is the SMILES notation for 6-[6-[3-cyano-7-fluoro-2-[(2-methylpropan-2-yl)oxycarbonylamino]thieno[3,2-c]pyridin-4-yl]-3-ethylsulfonyl-5-fluoro-7,9-dihydrofuro[3,4-f]quinazolin-1-yl]-3,6-diazabicyclo[3.1.1]heptane-3-carboxylic acid?

The canonical SMILES for 6-[6-[3-cyano-7-fluoro-2-[(2-methylpropan-2-yl)oxycarbonylamino]thieno[3,2-c]pyridin-4-yl]-3-ethylsulfonyl-5-fluoro-7,9-dihydrofuro[3,4-f]quinazolin-1-yl]-3,6-diazabicyclo[3.1.1]heptane-3-carboxylic acid is CCS(=O)(=O)c1nc(N2C3CC2CN(C(=O)O)C3)c2c3c(c(-c4ncc(F)c5sc(NC(=O)OC(C)(C)C)c(C#N)c45)c(F)c2n1)COC3.

What is the InChIKey of 6-[6-[3-cyano-7-fluoro-2-[(2-methylpropan-2-yl)oxycarbonylamino]thieno[3,2-c]pyridin-4-yl]-3-ethylsulfonyl-5-fluoro-7,9-dihydrofuro[3,4-f]quinazolin-1-yl]-3,6-diazabicyclo[3.1.1]heptane-3-carboxylic acid?

The InChIKey is UBXBJIMZBJYISC-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H29F2N7O7S2/c1-5-49(44,45)28-36-24-21(26(37-28)40-13-6-14(40)10-39(9-13)30(42)43)17-12-46-11-16(17)19(22(24)33)23-20-15(7-34)27(38-29(41)47-31(2,3)4)48-25(20)18(32)8-35-23/h8,13-14H,5-6,9-12H2,1-4H3,(H,38,41)(H,42,43).

What are the key properties of 6-[6-[3-cyano-7-fluoro-2-[(2-methylpropan-2-yl)oxycarbonylamino]thieno[3,2-c]pyridin-4-yl]-3-ethylsulfonyl-5-fluoro-7,9-dihydrofuro[3,4-f]quinazolin-1-yl]-3,6-diazabicyclo[3.1.1]heptane-3-carboxylic acid?

6-[6-[3-cyano-7-fluoro-2-[(2-methylpropan-2-yl)oxycarbonylamino]thieno[3,2-c]pyridin-4-yl]-3-ethylsulfonyl-5-fluoro-7,9-dihydrofuro[3,4-f]quinazolin-1-yl]-3,6-diazabicyclo[3.1.1]heptane-3-carboxylic acid has a molecular weight of 713.74 g/mol, XLogP of 5.17, 5 rotatable bonds, 2 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for 6-[6-[3-cyano-7-fluoro-2-[(2-methylpropan-2-yl)oxycarbonylamino]thieno[3,2-c]pyridin-4-yl]-3-ethylsulfonyl-5-fluoro-7,9-dihydrofuro[3,4-f]quinazolin-1-yl]-3,6-diazabicyclo[3.1.1]heptane-3-carboxylic acid is sourced from PubChem (CID 174188272), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).