(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

C38H43F2N7O5S — CID 166168372

IUPAC(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
SMILESCCN(C)S(=O)(=O)Nc1ccc(F)c(Oc2ccc3ncn([C@H]4COC5(CCN(C6CCC(c7ccc(N)cc7F)CC6)CC5)C4)c(=O)c3c2)c1C#N
InChIInChI=1S/C38H43F2N7O5S/c1-3-45(2)53(49,50)44-35-13-11-32(39)36(31(35)21-41)52-28-9-12-34-30(19-28)37(48)47(23-43-34)27-20-38(51-22-27)14-16-46(17-15-38)26-7-4-24(5-8-26)29-10-6-25(42)18-33(29)40/h6,9-13,18-19,23-24,26-27,44H,3-5,7-8,14-17,20,22,42H2,1-2H3/t24?,26?,27-/m1/s1
InChIKeyRHQLHTJWFRWBKP-CQSBDTAJSA-N
MW747.87 g/mol
LogP6.05
Rot. Bonds9

About (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

(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 (PubChem CID 166168372) has the molecular formula C38H43F2N7O5S and a molecular weight of 747.87 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID166168372
Molecular FormulaC38H43F2N7O5S
Molecular Weight747.87 g/mol
Exact Mass747.30
IUPAC Name(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
SMILESCCN(C)S(=O)(=O)Nc1ccc(F)c(Oc2ccc3ncn([C@H]4COC5(CCN(C6CCC(c7ccc(N)cc7F)CC6)CC5)C4)c(=O)c3c2)c1C#N
InChIInChI=1S/C38H43F2N7O5S/c1-3-45(2)53(49,50)44-35-13-11-32(39)36(31(35)21-41)52-28-9-12-34-30(19-28)37(48)47(23-43-34)27-20-38(51-22-27)14-16-46(17-15-38)26-7-4-24(5-8-26)29-10-6-25(42)18-33(29)40/h6,9-13,18-19,23-24,26-27,44H,3-5,7-8,14-17,20,22,42H2,1-2H3/t24?,26?,27-/m1/s1
InChIKeyRHQLHTJWFRWBKP-CQSBDTAJSA-N
XLogP6.05
TPSA155.81 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds9
Heavy Atoms53
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500747.87
LogP ≤ 56.05
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}

Analyze (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 with MolForge

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Launch Full Analysis

Related Compounds

(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
(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
(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
(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
[2-[1-[2-[(3R)-3-[6-[2-cyano-3-[[ethyl(methyl)sulfamoyl]amino]-6-fluorophenoxy]-4-oxoquinazolin-3-yl]-1-oxa-8-azaspiro[4.5]decan-8-yl]-2-oxoethyl]piperidin-4-yl]-5-(2,4-dioxo-1,3-diazinan-1-yl)phenyl] methanesulfonate
CID 177010495
[2-[1-[2-[(3R)-3-[6-[2-cyano-3-[[ethyl(methyl)sulfamoyl]amino]-6-fluorophenoxy]-4-oxoquinazolin-3-yl]-1-oxa-8-azaspiro[4.5]decan-8-yl]-2-oxoethyl]piperidin-4-yl]-5-(2,6-dioxopiperidin-3-yl)oxyphenyl] methanesulfonate
CID 177010840
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-4-fluoro-3-[3-[(3R)-1-oxa-8-azaspiro[4.5]decan-3-yl]-4-oxoquinazolin-6-yl]oxyphenyl]cyclopropanesulfonamide
CID 177011636
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
3-[(3aS)-2-[4-[3-(2,4-dioxo-1,3-diazinan-1-yl)-5-fluoro-1-methylindazol-6-yl]cyclohexyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-5-yl]-6-[2-cyano-3-[[ethyl(methyl)sulfamoyl]amino]-6-fluorophenoxy]-4-oxoquinazoline
CID 177011666
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-[2-[4-[3-(2,6-dioxopiperidin-3-yl)-1-methylindazol-6-yl]-3,3-difluoropiperidin-1-yl]acetyl]-1-oxa-8-azaspiro[4.5]decane
CID 166169013

Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is CCN(C)S(=O)(=O)Nc1ccc(F)c(Oc2ccc3ncn([C@H]4COC5(CCN(C6CCC(c7ccc(N)cc7F)CC6)CC5)C4)c(=O)c3c2)c1C#N.
What is the InChIKey of (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?
The InChIKey is RHQLHTJWFRWBKP-CQSBDTAJSA-N. The full InChI is InChI=1S/C38H43F2N7O5S/c1-3-45(2)53(49,50)44-35-13-11-32(39)36(31(35)21-41)52-28-9-12-34-30(19-28)37(48)47(23-43-34)27-20-38(51-22-27)14-16-46(17-15-38)26-7-4-24(5-8-26)29-10-6-25(42)18-33(29)40/h6,9-13,18-19,23-24,26-27,44H,3-5,7-8,14-17,20,22,42H2,1-2H3/t24?,26?,27-/m1/s1.
What are the key properties of (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?
(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 has a molecular weight of 747.87 g/mol, XLogP of 6.05, 9 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for (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 is sourced from PubChem (CID 166168372), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).