7-(2-amino-3-cyano-7-fluoro-1-benzothiophen-4-yl)-8-chloro-13-[1-(cyclopropanecarbonyl)piperidin-4-yl]-6-fluoro-3-[(1S)-1-[(2S)-1-methylpyrrolidin-2-yl]ethoxy]-10-oxa-4,13-diazatricyclo[7.4.1.05,14]tetradeca-1,3,5(14),6,8-pentaene-2-carbonitrile

C37H36ClF2N7O3S — CID 176610808

About 7-(2-amino-3-cyano-7-fluoro-1-benzothiophen-4-yl)-8-chloro-13-[1-(cyclopropanecarbonyl)piperidin-4-yl]-6-fluoro-3-[(1S)-1-[(2S)-1-methylpyrrolidin-2-yl]ethoxy]-10-oxa-4,13-diazatricyclo[7.4.1.05,14]tetradeca-1,3,5(14),6,8-pentaene-2-carbonitrile

7-(2-amino-3-cyano-7-fluoro-1-benzothiophen-4-yl)-8-chloro-13-[1-(cyclopropanecarbonyl)piperidin-4-yl]-6-fluoro-3-[(1S)-1-[(2S)-1-methylpyrrolidin-2-yl]ethoxy]-10-oxa-4,13-diazatricyclo[7.4.1.05,14]tetradeca-1,3,5(14),6,8-pentaene-2-carbonitrile (PubChem CID 176610808) has the molecular formula C37H36ClF2N7O3S and a molecular weight of 732.26 g/mol. Its IUPAC name is 7-(2-amino-3-cyano-7-fluoro-1-benzothiophen-4-yl)-8-chloro-13-[1-(cyclopropanecarbonyl)piperidin-4-yl]-6-fluoro-3-[(1S)-1-[(2S)-1-methylpyrrolidin-2-yl]ethoxy]-10-oxa-4,13-diazatricyclo[7.4.1.05,14]tetradeca-1,3,5(14),6,8-pentaene-2-carbonitrile.

Molecular Properties

• Compound Name: 7-(2-amino-3-cyano-7-fluoro-1-benzothiophen-4-yl)-8-chloro-13-[1-(cyclopropanecarbonyl)piperidin-4-yl]-6-fluoro-3-[(1S)-1-[(2S)-1-methylpyrrolidin-2-yl]ethoxy]-10-oxa-4,13-diazatricyclo[7.4.1.05,14]tetradeca-1,3,5(14),6,8-pentaene-2-carbonitrile
• PubChem CID: 176610808
• Molecular Formula: C37H36ClF2N7O3S
• Molecular Weight: 732.26 g/mol
• Exact Mass: 731.23
• IUPAC Name: 7-(2-amino-3-cyano-7-fluoro-1-benzothiophen-4-yl)-8-chloro-13-[1-(cyclopropanecarbonyl)piperidin-4-yl]-6-fluoro-3-[(1S)-1-[(2S)-1-methylpyrrolidin-2-yl]ethoxy]-10-oxa-4,13-diazatricyclo[7.4.1.05,14]tetradeca-1,3,5(14),6,8-pentaene-2-carbonitrile
• SMILES: C[C@H](Oc1nc2c(F)c(-c3ccc(F)c4sc(N)c(C#N)c34)c(Cl)c3c2c(c1C#N)N(C1CCN(C(=O)C2CC2)CC1)CCO3)[C@@H]1CCCN1C
• InChI: InChI=1S/C37H36ClF2N7O3S/c1-18(25-4-3-11-45(25)2)50-36-23(17-42)32-28-31(44-36)30(40)27(21-7-8-24(39)34-26(21)22(16-41)35(43)51-34)29(38)33(28)49-15-14-47(32)20-9-12-46(13-10-20)37(48)19-5-6-19/h7-8,18-20,25H,3-6,9-15,43H2,1-2H3/t18-,25-/m0/s1
• InChIKey: QOHCDJNVNQIFFW-BVZFJXPGSA-N
• XLogP: 6.83
• TPSA: 131.74 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 10
• Rotatable Bonds: 6
• Heavy Atoms: 51
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	732.26
LogP ≤ 5	6.83
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

What is the IUPAC name of 7-(2-amino-3-cyano-7-fluoro-1-benzothiophen-4-yl)-8-chloro-13-[1-(cyclopropanecarbonyl)piperidin-4-yl]-6-fluoro-3-[(1S)-1-[(2S)-1-methylpyrrolidin-2-yl]ethoxy]-10-oxa-4,13-diazatricyclo[7.4.1.05,14]tetradeca-1,3,5(14),6,8-pentaene-2-carbonitrile?

The IUPAC name of 7-(2-amino-3-cyano-7-fluoro-1-benzothiophen-4-yl)-8-chloro-13-[1-(cyclopropanecarbonyl)piperidin-4-yl]-6-fluoro-3-[(1S)-1-[(2S)-1-methylpyrrolidin-2-yl]ethoxy]-10-oxa-4,13-diazatricyclo[7.4.1.05,14]tetradeca-1,3,5(14),6,8-pentaene-2-carbonitrile (CID 176610808) is 7-(2-amino-3-cyano-7-fluoro-1-benzothiophen-4-yl)-8-chloro-13-[1-(cyclopropanecarbonyl)piperidin-4-yl]-6-fluoro-3-[(1S)-1-[(2S)-1-methylpyrrolidin-2-yl]ethoxy]-10-oxa-4,13-diazatricyclo[7.4.1.05,14]tetradeca-1,3,5(14),6,8-pentaene-2-carbonitrile.

What is the SMILES notation for 7-(2-amino-3-cyano-7-fluoro-1-benzothiophen-4-yl)-8-chloro-13-[1-(cyclopropanecarbonyl)piperidin-4-yl]-6-fluoro-3-[(1S)-1-[(2S)-1-methylpyrrolidin-2-yl]ethoxy]-10-oxa-4,13-diazatricyclo[7.4.1.05,14]tetradeca-1,3,5(14),6,8-pentaene-2-carbonitrile?

The canonical SMILES for 7-(2-amino-3-cyano-7-fluoro-1-benzothiophen-4-yl)-8-chloro-13-[1-(cyclopropanecarbonyl)piperidin-4-yl]-6-fluoro-3-[(1S)-1-[(2S)-1-methylpyrrolidin-2-yl]ethoxy]-10-oxa-4,13-diazatricyclo[7.4.1.05,14]tetradeca-1,3,5(14),6,8-pentaene-2-carbonitrile is C[C@H](Oc1nc2c(F)c(-c3ccc(F)c4sc(N)c(C#N)c34)c(Cl)c3c2c(c1C#N)N(C1CCN(C(=O)C2CC2)CC1)CCO3)[C@@H]1CCCN1C.

What is the InChIKey of 7-(2-amino-3-cyano-7-fluoro-1-benzothiophen-4-yl)-8-chloro-13-[1-(cyclopropanecarbonyl)piperidin-4-yl]-6-fluoro-3-[(1S)-1-[(2S)-1-methylpyrrolidin-2-yl]ethoxy]-10-oxa-4,13-diazatricyclo[7.4.1.05,14]tetradeca-1,3,5(14),6,8-pentaene-2-carbonitrile?

The InChIKey is QOHCDJNVNQIFFW-BVZFJXPGSA-N. The full InChI is InChI=1S/C37H36ClF2N7O3S/c1-18(25-4-3-11-45(25)2)50-36-23(17-42)32-28-31(44-36)30(40)27(21-7-8-24(39)34-26(21)22(16-41)35(43)51-34)29(38)33(28)49-15-14-47(32)20-9-12-46(13-10-20)37(48)19-5-6-19/h7-8,18-20,25H,3-6,9-15,43H2,1-2H3/t18-,25-/m0/s1.

What are the key properties of 7-(2-amino-3-cyano-7-fluoro-1-benzothiophen-4-yl)-8-chloro-13-[1-(cyclopropanecarbonyl)piperidin-4-yl]-6-fluoro-3-[(1S)-1-[(2S)-1-methylpyrrolidin-2-yl]ethoxy]-10-oxa-4,13-diazatricyclo[7.4.1.05,14]tetradeca-1,3,5(14),6,8-pentaene-2-carbonitrile?

7-(2-amino-3-cyano-7-fluoro-1-benzothiophen-4-yl)-8-chloro-13-[1-(cyclopropanecarbonyl)piperidin-4-yl]-6-fluoro-3-[(1S)-1-[(2S)-1-methylpyrrolidin-2-yl]ethoxy]-10-oxa-4,13-diazatricyclo[7.4.1.05,14]tetradeca-1,3,5(14),6,8-pentaene-2-carbonitrile has a molecular weight of 732.26 g/mol, XLogP of 6.83, 6 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 7-(2-amino-3-cyano-7-fluoro-1-benzothiophen-4-yl)-8-chloro-13-[1-(cyclopropanecarbonyl)piperidin-4-yl]-6-fluoro-3-[(1S)-1-[(2S)-1-methylpyrrolidin-2-yl]ethoxy]-10-oxa-4,13-diazatricyclo[7.4.1.05,14]tetradeca-1,3,5(14),6,8-pentaene-2-carbonitrile is sourced from PubChem (CID 176610808), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).