(3R)-N-[2-cyano-4-fluoro-3-[3-[(3R)-8-[4-[2-fluoro-4-[(6-hydroxy-2-oxopiperidin-3-yl)amino]phenyl]cyclohexyl]-1-oxa-8-azaspiro[4.5]decan-3-yl]-4-oxoquinazolin-6-yl]oxyphenyl]-3-ethylpyrrolidine-1-sulfonamide

C46H54F2N8O7S — CID 177011477

IUPAC(3R)-N-[2-cyano-4-fluoro-3-[3-[(3R)-8-[4-[2-fluoro-4-[(6-hydroxy-2-oxopiperidin-3-yl)amino]phenyl]cyclohexyl]-1-oxa-8-azaspiro[4.5]decan-3-yl]-4-oxoquinazolin-6-yl]oxyphenyl]-3-ethylpyrrolidine-1-sulfonamide
SMILESCC[C@@H]1CCN(S(=O)(=O)Nc2ccc(F)c(Oc3ccc4ncn([C@H]5COC6(CCN(C7CCC(c8ccc(NC9CCC(O)NC9=O)cc8F)CC7)CC6)C5)c(=O)c4c3)c2C#N)C1
InChIInChI=1S/C46H54F2N8O7S/c1-2-28-15-18-55(25-28)64(60,61)53-40-12-10-37(47)43(36(40)24-49)63-33-8-11-39-35(22-33)45(59)56(27-50-39)32-23-46(62-26-32)16-19-54(20-17-46)31-6-3-29(4-7-31)34-9-5-30(21-38(34)48)51-41-13-14-42(57)52-44(41)58/h5,8-12,21-22,27-29,31-32,41-42,51,53,57H,2-4,6-7,13-20,23,25-26H2,1H3,(H,52,58)/t28-,29?,31?,32-,41?,42?/m1/s1
InChIKeyZRQOTLGUASJFAK-CRTORBDQSA-N
MW901.05 g/mol
LogP6.26
Rot. Bonds11

About (3R)-N-[2-cyano-4-fluoro-3-[3-[(3R)-8-[4-[2-fluoro-4-[(6-hydroxy-2-oxopiperidin-3-yl)amino]phenyl]cyclohexyl]-1-oxa-8-azaspiro[4.5]decan-3-yl]-4-oxoquinazolin-6-yl]oxyphenyl]-3-ethylpyrrolidine-1-sulfonamide

(3R)-N-[2-cyano-4-fluoro-3-[3-[(3R)-8-[4-[2-fluoro-4-[(6-hydroxy-2-oxopiperidin-3-yl)amino]phenyl]cyclohexyl]-1-oxa-8-azaspiro[4.5]decan-3-yl]-4-oxoquinazolin-6-yl]oxyphenyl]-3-ethylpyrrolidine-1-sulfonamide (PubChem CID 177011477) has the molecular formula C46H54F2N8O7S and a molecular weight of 901.05 g/mol. Its IUPAC name is (3R)-N-[2-cyano-4-fluoro-3-[3-[(3R)-8-[4-[2-fluoro-4-[(6-hydroxy-2-oxopiperidin-3-yl)amino]phenyl]cyclohexyl]-1-oxa-8-azaspiro[4.5]decan-3-yl]-4-oxoquinazolin-6-yl]oxyphenyl]-3-ethylpyrrolidine-1-sulfonamide.

Molecular Properties

Compound Name(3R)-N-[2-cyano-4-fluoro-3-[3-[(3R)-8-[4-[2-fluoro-4-[(6-hydroxy-2-oxopiperidin-3-yl)amino]phenyl]cyclohexyl]-1-oxa-8-azaspiro[4.5]decan-3-yl]-4-oxoquinazolin-6-yl]oxyphenyl]-3-ethylpyrrolidine-1-sulfonamide
PubChem CID177011477
Molecular FormulaC46H54F2N8O7S
Molecular Weight901.05 g/mol
Exact Mass900.38
IUPAC Name(3R)-N-[2-cyano-4-fluoro-3-[3-[(3R)-8-[4-[2-fluoro-4-[(6-hydroxy-2-oxopiperidin-3-yl)amino]phenyl]cyclohexyl]-1-oxa-8-azaspiro[4.5]decan-3-yl]-4-oxoquinazolin-6-yl]oxyphenyl]-3-ethylpyrrolidine-1-sulfonamide
SMILESCC[C@@H]1CCN(S(=O)(=O)Nc2ccc(F)c(Oc3ccc4ncn([C@H]5COC6(CCN(C7CCC(c8ccc(NC9CCC(O)NC9=O)cc8F)CC7)CC6)C5)c(=O)c4c3)c2C#N)C1
InChIInChI=1S/C46H54F2N8O7S/c1-2-28-15-18-55(25-28)64(60,61)53-40-12-10-37(47)43(36(40)24-49)63-33-8-11-39-35(22-33)45(59)56(27-50-39)32-23-46(62-26-32)16-19-54(20-17-46)31-6-3-29(4-7-31)34-9-5-30(21-38(34)48)51-41-13-14-42(57)52-44(41)58/h5,8-12,21-22,27-29,31-32,41-42,51,53,57H,2-4,6-7,13-20,23,25-26H2,1H3,(H,52,58)/t28-,29?,31?,32-,41?,42?/m1/s1
InChIKeyZRQOTLGUASJFAK-CRTORBDQSA-N
XLogP6.26
TPSA191.15 Ų
H-Bond Donors4
H-Bond Acceptors12
Rotatable Bonds11
Heavy Atoms64
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500901.05
LogP ≤ 56.26
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1012

Analyze (3R)-N-[2-cyano-4-fluoro-3-[3-[(3R)-8-[4-[2-fluoro-4-[(6-hydroxy-2-oxopiperidin-3-yl)amino]phenyl]cyclohexyl]-1-oxa-8-azaspiro[4.5]decan-3-yl]-4-oxoquinazolin-6-yl]oxyphenyl]-3-ethylpyrrolidine-1-sulfonamide with MolForge

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Related Compounds

(3R)-8-[4-(4-amino-2-fluorophenyl)cyclohexyl]-3-[6-[2-cyano-3-[[ethyl(methyl)sulfamoyl]amino]-6-fluorophenoxy]-4-oxoquinazolin-3-yl]-1-oxa-8-azaspiro[4.5]decane
CID 166168372
(3R)-3-[6-[2-cyano-3-[[ethyl(methyl)sulfamoyl]amino]-6-fluorophenoxy]-4-oxoquinazolin-3-yl]-8-[2-[4-[4-[[(3R)-2,6-dioxopiperidin-3-yl]amino]-2-fluorophenyl]piperidin-1-yl]acetyl]-1-oxa-8-azaspiro[4.5]decane
CID 166169046
(3R)-8-[4-[3-amino-2-fluoro-4-(2,2,2-trifluoroacetyl)phenyl]cyclohexyl]-3-[6-[2-cyano-3-[[ethyl(methyl)sulfamoyl]amino]-6-fluorophenoxy]-4-oxoquinazolin-3-yl]-1-oxa-8-azaspiro[4.5]decane
CID 177106157
2-[4-[4-[3-[6-[2-cyano-6-fluoro-3-(propan-2-ylsulfanylamino)phenoxy]-4-oxoquinazolin-3-yl]-1-oxa-8-azaspiro[4.5]decan-8-yl]cyclohexyl]-3-fluoroanilino]-N-methyl-5-oxopentanamide
CID 177011400
N-[2-cyano-3-[3-[(3R)-8-[2-[4-[3-(2,6-dioxopiperidin-3-yl)-1-methylindazol-6-yl]piperidin-1-yl]acetyl]-1-oxa-8-azaspiro[4.5]decan-3-yl]-4-oxoquinazolin-6-yl]oxy-4-fluorophenyl]-3-fluoropyrrolidine-1-sulfonamide
CID 171734864
6-[2-cyano-3-[[ethyl(methyl)sulfamoyl]amino]-6-fluorophenoxy]-3-[(3S)-8-[2-[4-[4-[(2,6-dioxopiperidin-3-yl)amino]-2-fluorophenyl]piperidin-1-yl]acetyl]-8-azaspiro[4.5]decan-3-yl]-4-oxoquinazoline
CID 166168084
(3R)-3-[6-[2-cyano-3-[[ethyl(methyl)sulfamoyl]amino]-6-fluorophenoxy]-4-oxoquinazolin-3-yl]-8-[3-[3-(2,4-dioxo-1,3-diazinan-1-yl)-5-fluoro-1-methylindazol-6-yl]cyclobutyl]-1-oxa-8-azaspiro[4.5]decane
CID 177011574
N-[2-cyano-4-fluoro-3-(4-oxo-3-piperidin-4-ylquinazolin-6-yl)oxyphenyl]-3-fluoropyrrolidine-1-sulfonamide
CID 171429493
(3R)-N-[3-[3-(4-bromocyclohexyl)-4-oxoquinazolin-6-yl]oxy-2-cyano-4-fluorophenyl]-3-fluoropyrrolidine-1-sulfonamide
CID 171470689
N-[2-cyano-4-fluoro-3-[3-[(3R)-1-oxa-8-azaspiro[4.5]decan-3-yl]-4-oxoquinazolin-6-yl]oxyphenyl]cyclopropanesulfonamide
CID 177011636
6-amino-2-[3-[(3S)-8-[4-[4-[(2,6-dioxopiperidin-3-yl)amino]-2-fluorophenyl]cyclohexyl]-1-oxa-8-azaspiro[4.5]decan-3-yl]-5-fluoro-4-oxoquinazolin-6-yl]oxy-3-fluorobenzonitrile
CID 177011273
2-[3-[8-[4-[3-(2,4-dioxo-1,3-diazinan-1-yl)-5-fluoro-1-methylindazol-6-yl]cyclohexyl]-1-oxa-8-azaspiro[4.5]decan-3-yl]-4-oxoquinazolin-6-yl]oxy-3-fluoro-6-[[2-hydroxyethyl(methyl)amino]sulfanylamino]benzonitrile
CID 177011259

Frequently Asked Questions

What is the IUPAC name of (3R)-N-[2-cyano-4-fluoro-3-[3-[(3R)-8-[4-[2-fluoro-4-[(6-hydroxy-2-oxopiperidin-3-yl)amino]phenyl]cyclohexyl]-1-oxa-8-azaspiro[4.5]decan-3-yl]-4-oxoquinazolin-6-yl]oxyphenyl]-3-ethylpyrrolidine-1-sulfonamide?
The IUPAC name of (3R)-N-[2-cyano-4-fluoro-3-[3-[(3R)-8-[4-[2-fluoro-4-[(6-hydroxy-2-oxopiperidin-3-yl)amino]phenyl]cyclohexyl]-1-oxa-8-azaspiro[4.5]decan-3-yl]-4-oxoquinazolin-6-yl]oxyphenyl]-3-ethylpyrrolidine-1-sulfonamide (CID 177011477) is (3R)-N-[2-cyano-4-fluoro-3-[3-[(3R)-8-[4-[2-fluoro-4-[(6-hydroxy-2-oxopiperidin-3-yl)amino]phenyl]cyclohexyl]-1-oxa-8-azaspiro[4.5]decan-3-yl]-4-oxoquinazolin-6-yl]oxyphenyl]-3-ethylpyrrolidine-1-sulfonamide.
What is the SMILES notation for (3R)-N-[2-cyano-4-fluoro-3-[3-[(3R)-8-[4-[2-fluoro-4-[(6-hydroxy-2-oxopiperidin-3-yl)amino]phenyl]cyclohexyl]-1-oxa-8-azaspiro[4.5]decan-3-yl]-4-oxoquinazolin-6-yl]oxyphenyl]-3-ethylpyrrolidine-1-sulfonamide?
The canonical SMILES for (3R)-N-[2-cyano-4-fluoro-3-[3-[(3R)-8-[4-[2-fluoro-4-[(6-hydroxy-2-oxopiperidin-3-yl)amino]phenyl]cyclohexyl]-1-oxa-8-azaspiro[4.5]decan-3-yl]-4-oxoquinazolin-6-yl]oxyphenyl]-3-ethylpyrrolidine-1-sulfonamide is CC[C@@H]1CCN(S(=O)(=O)Nc2ccc(F)c(Oc3ccc4ncn([C@H]5COC6(CCN(C7CCC(c8ccc(NC9CCC(O)NC9=O)cc8F)CC7)CC6)C5)c(=O)c4c3)c2C#N)C1.
What is the InChIKey of (3R)-N-[2-cyano-4-fluoro-3-[3-[(3R)-8-[4-[2-fluoro-4-[(6-hydroxy-2-oxopiperidin-3-yl)amino]phenyl]cyclohexyl]-1-oxa-8-azaspiro[4.5]decan-3-yl]-4-oxoquinazolin-6-yl]oxyphenyl]-3-ethylpyrrolidine-1-sulfonamide?
The InChIKey is ZRQOTLGUASJFAK-CRTORBDQSA-N. The full InChI is InChI=1S/C46H54F2N8O7S/c1-2-28-15-18-55(25-28)64(60,61)53-40-12-10-37(47)43(36(40)24-49)63-33-8-11-39-35(22-33)45(59)56(27-50-39)32-23-46(62-26-32)16-19-54(20-17-46)31-6-3-29(4-7-31)34-9-5-30(21-38(34)48)51-41-13-14-42(57)52-44(41)58/h5,8-12,21-22,27-29,31-32,41-42,51,53,57H,2-4,6-7,13-20,23,25-26H2,1H3,(H,52,58)/t28-,29?,31?,32-,41?,42?/m1/s1.
What are the key properties of (3R)-N-[2-cyano-4-fluoro-3-[3-[(3R)-8-[4-[2-fluoro-4-[(6-hydroxy-2-oxopiperidin-3-yl)amino]phenyl]cyclohexyl]-1-oxa-8-azaspiro[4.5]decan-3-yl]-4-oxoquinazolin-6-yl]oxyphenyl]-3-ethylpyrrolidine-1-sulfonamide?
(3R)-N-[2-cyano-4-fluoro-3-[3-[(3R)-8-[4-[2-fluoro-4-[(6-hydroxy-2-oxopiperidin-3-yl)amino]phenyl]cyclohexyl]-1-oxa-8-azaspiro[4.5]decan-3-yl]-4-oxoquinazolin-6-yl]oxyphenyl]-3-ethylpyrrolidine-1-sulfonamide has a molecular weight of 901.05 g/mol, XLogP of 6.26, 11 rotatable bonds, 4 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-N-[2-cyano-4-fluoro-3-[3-[(3R)-8-[4-[2-fluoro-4-[(6-hydroxy-2-oxopiperidin-3-yl)amino]phenyl]cyclohexyl]-1-oxa-8-azaspiro[4.5]decan-3-yl]-4-oxoquinazolin-6-yl]oxyphenyl]-3-ethylpyrrolidine-1-sulfonamide is sourced from PubChem (CID 177011477), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).