(6R)-6-[6-[2-cyano-3-[[ethyl(methyl)sulfamoyl]amino]-6-fluorophenoxy]-4-oxoquinazolin-3-yl]-3-[1-[3-(2,4-dioxo-1,3-diazinan-1-yl)-5-fluoro-1-methylindazol-6-yl]piperidin-4-yl]-1,3-oxazepane

C40H43F2N11O7S — CID 177011535

About (6R)-6-[6-[2-cyano-3-[[ethyl(methyl)sulfamoyl]amino]-6-fluorophenoxy]-4-oxoquinazolin-3-yl]-3-[1-[3-(2,4-dioxo-1,3-diazinan-1-yl)-5-fluoro-1-methylindazol-6-yl]piperidin-4-yl]-1,3-oxazepane

(6R)-6-[6-[2-cyano-3-[[ethyl(methyl)sulfamoyl]amino]-6-fluorophenoxy]-4-oxoquinazolin-3-yl]-3-[1-[3-(2,4-dioxo-1,3-diazinan-1-yl)-5-fluoro-1-methylindazol-6-yl]piperidin-4-yl]-1,3-oxazepane (PubChem CID 177011535) has the molecular formula C40H43F2N11O7S and a molecular weight of 859.92 g/mol. Its IUPAC name is (6R)-6-[6-[2-cyano-3-[[ethyl(methyl)sulfamoyl]amino]-6-fluorophenoxy]-4-oxoquinazolin-3-yl]-3-[1-[3-(2,4-dioxo-1,3-diazinan-1-yl)-5-fluoro-1-methylindazol-6-yl]piperidin-4-yl]-1,3-oxazepane.

Molecular Properties

• Compound Name: (6R)-6-[6-[2-cyano-3-[[ethyl(methyl)sulfamoyl]amino]-6-fluorophenoxy]-4-oxoquinazolin-3-yl]-3-[1-[3-(2,4-dioxo-1,3-diazinan-1-yl)-5-fluoro-1-methylindazol-6-yl]piperidin-4-yl]-1,3-oxazepane
• PubChem CID: 177011535
• Molecular Formula: C40H43F2N11O7S
• Molecular Weight: 859.92 g/mol
• Exact Mass: 859.30
• IUPAC Name: (6R)-6-[6-[2-cyano-3-[[ethyl(methyl)sulfamoyl]amino]-6-fluorophenoxy]-4-oxoquinazolin-3-yl]-3-[1-[3-(2,4-dioxo-1,3-diazinan-1-yl)-5-fluoro-1-methylindazol-6-yl]piperidin-4-yl]-1,3-oxazepane
• SMILES: CCN(C)S(=O)(=O)Nc1ccc(F)c(Oc2ccc3ncn([C@@H]4CCN(C5CCN(c6cc7c(cc6F)c(N6CCC(=O)NC6=O)nn7C)CC5)COC4)c(=O)c3c2)c1C#N
• InChI: InChI=1S/C40H43F2N11O7S/c1-4-48(2)61(57,58)47-33-8-6-30(41)37(29(33)20-43)60-26-5-7-32-27(17-26)39(55)53(22-44-32)25-11-15-51(23-59-21-25)24-9-13-50(14-10-24)35-19-34-28(18-31(35)42)38(46-49(34)3)52-16-12-36(54)45-40(52)56/h5-8,17-19,22,24-25,47H,4,9-16,21,23H2,1-3H3,(H,45,54,56)/t25-/m1/s1
• InChIKey: GKMHJZYKBJOOLD-RUZDIDTESA-N
• XLogP: 4.17
• TPSA: 200.26 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 14
• Rotatable Bonds: 10
• Heavy Atoms: 61
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	859.92
LogP ≤ 5	4.17
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	14

Frequently Asked Questions

What is the IUPAC name of (6R)-6-[6-[2-cyano-3-[[ethyl(methyl)sulfamoyl]amino]-6-fluorophenoxy]-4-oxoquinazolin-3-yl]-3-[1-[3-(2,4-dioxo-1,3-diazinan-1-yl)-5-fluoro-1-methylindazol-6-yl]piperidin-4-yl]-1,3-oxazepane?

The IUPAC name of (6R)-6-[6-[2-cyano-3-[[ethyl(methyl)sulfamoyl]amino]-6-fluorophenoxy]-4-oxoquinazolin-3-yl]-3-[1-[3-(2,4-dioxo-1,3-diazinan-1-yl)-5-fluoro-1-methylindazol-6-yl]piperidin-4-yl]-1,3-oxazepane (CID 177011535) is (6R)-6-[6-[2-cyano-3-[[ethyl(methyl)sulfamoyl]amino]-6-fluorophenoxy]-4-oxoquinazolin-3-yl]-3-[1-[3-(2,4-dioxo-1,3-diazinan-1-yl)-5-fluoro-1-methylindazol-6-yl]piperidin-4-yl]-1,3-oxazepane.

What is the SMILES notation for (6R)-6-[6-[2-cyano-3-[[ethyl(methyl)sulfamoyl]amino]-6-fluorophenoxy]-4-oxoquinazolin-3-yl]-3-[1-[3-(2,4-dioxo-1,3-diazinan-1-yl)-5-fluoro-1-methylindazol-6-yl]piperidin-4-yl]-1,3-oxazepane?

The canonical SMILES for (6R)-6-[6-[2-cyano-3-[[ethyl(methyl)sulfamoyl]amino]-6-fluorophenoxy]-4-oxoquinazolin-3-yl]-3-[1-[3-(2,4-dioxo-1,3-diazinan-1-yl)-5-fluoro-1-methylindazol-6-yl]piperidin-4-yl]-1,3-oxazepane is CCN(C)S(=O)(=O)Nc1ccc(F)c(Oc2ccc3ncn([C@@H]4CCN(C5CCN(c6cc7c(cc6F)c(N6CCC(=O)NC6=O)nn7C)CC5)COC4)c(=O)c3c2)c1C#N.

What is the InChIKey of (6R)-6-[6-[2-cyano-3-[[ethyl(methyl)sulfamoyl]amino]-6-fluorophenoxy]-4-oxoquinazolin-3-yl]-3-[1-[3-(2,4-dioxo-1,3-diazinan-1-yl)-5-fluoro-1-methylindazol-6-yl]piperidin-4-yl]-1,3-oxazepane?

The InChIKey is GKMHJZYKBJOOLD-RUZDIDTESA-N. The full InChI is InChI=1S/C40H43F2N11O7S/c1-4-48(2)61(57,58)47-33-8-6-30(41)37(29(33)20-43)60-26-5-7-32-27(17-26)39(55)53(22-44-32)25-11-15-51(23-59-21-25)24-9-13-50(14-10-24)35-19-34-28(18-31(35)42)38(46-49(34)3)52-16-12-36(54)45-40(52)56/h5-8,17-19,22,24-25,47H,4,9-16,21,23H2,1-3H3,(H,45,54,56)/t25-/m1/s1.

What are the key properties of (6R)-6-[6-[2-cyano-3-[[ethyl(methyl)sulfamoyl]amino]-6-fluorophenoxy]-4-oxoquinazolin-3-yl]-3-[1-[3-(2,4-dioxo-1,3-diazinan-1-yl)-5-fluoro-1-methylindazol-6-yl]piperidin-4-yl]-1,3-oxazepane?

(6R)-6-[6-[2-cyano-3-[[ethyl(methyl)sulfamoyl]amino]-6-fluorophenoxy]-4-oxoquinazolin-3-yl]-3-[1-[3-(2,4-dioxo-1,3-diazinan-1-yl)-5-fluoro-1-methylindazol-6-yl]piperidin-4-yl]-1,3-oxazepane has a molecular weight of 859.92 g/mol, XLogP of 4.17, 10 rotatable bonds, 2 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for (6R)-6-[6-[2-cyano-3-[[ethyl(methyl)sulfamoyl]amino]-6-fluorophenoxy]-4-oxoquinazolin-3-yl]-3-[1-[3-(2,4-dioxo-1,3-diazinan-1-yl)-5-fluoro-1-methylindazol-6-yl]piperidin-4-yl]-1,3-oxazepane is sourced from PubChem (CID 177011535), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).