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

C40H40F3N7O5 — CID 177011273

IUPAC6-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
SMILESN#Cc1c(N)ccc(F)c1Oc1ccc2ncn([C@@H]3COC4(CCN(C5CCC(c6ccc(NC7CCC(=O)NC7=O)cc6F)CC5)CC4)C3)c(=O)c2c1F
InChIInChI=1S/C40H40F3N7O5/c41-28-7-8-30(45)27(19-44)37(28)55-33-11-9-31-35(36(33)43)39(53)50(21-46-31)25-18-40(54-20-25)13-15-49(16-14-40)24-4-1-22(2-5-24)26-6-3-23(17-29(26)42)47-32-10-12-34(51)48-38(32)52/h3,6-9,11,17,21-22,24-25,32,47H,1-2,4-5,10,12-16,18,20,45H2,(H,48,51,52)/t22?,24?,25-,32?/m0/s1
InChIKeyNGDFINSOSZNEKE-SEHMUYAHSA-N
MW755.80 g/mol
LogP5.80
Rot. Bonds7

About 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

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 (PubChem CID 177011273) has the molecular formula C40H40F3N7O5 and a molecular weight of 755.80 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name6-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
PubChem CID177011273
Molecular FormulaC40H40F3N7O5
Molecular Weight755.80 g/mol
Exact Mass755.30
IUPAC Name6-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
SMILESN#Cc1c(N)ccc(F)c1Oc1ccc2ncn([C@@H]3COC4(CCN(C5CCC(c6ccc(NC7CCC(=O)NC7=O)cc6F)CC5)CC4)C3)c(=O)c2c1F
InChIInChI=1S/C40H40F3N7O5/c41-28-7-8-30(45)27(19-44)37(28)55-33-11-9-31-35(36(33)43)39(53)50(21-46-31)25-18-40(54-20-25)13-15-49(16-14-40)24-4-1-22(2-5-24)26-6-3-23(17-29(26)42)47-32-10-12-34(51)48-38(32)52/h3,6-9,11,17,21-22,24-25,32,47H,1-2,4-5,10,12-16,18,20,45H2,(H,48,51,52)/t22?,24?,25-,32?/m0/s1
InChIKeyNGDFINSOSZNEKE-SEHMUYAHSA-N
XLogP5.80
TPSA164.60 Ų
H-Bond Donors3
H-Bond Acceptors11
Rotatable Bonds7
Heavy Atoms55
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500755.80
LogP ≤ 55.80
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

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

Analyze 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 with MolForge

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Related Compounds

(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)-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
2-[3-[8-[2-[4-[4-[(2,6-dioxopiperidin-3-yl)amino]-2-fluorophenyl]piperidin-1-yl]acetyl]-8-azaspiro[4.5]decan-3-yl]-5-methyl-4-oxoquinazolin-6-yl]oxy-6-[[ethyl(methyl)amino]sulfanylamino]-3-fluorobenzonitrile
CID 166169311
(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
3-[4-[1-(4-aminocyclohexyl)piperidin-4-yl]-3-fluoroanilino]piperidine-2,6-dione
CID 172591564
2-[5-amino-3-(1-oxa-8-azaspiro[4.5]decan-3-yl)-4-oxoquinazolin-6-yl]oxy-3-fluoro-6-methylbenzonitrile
CID 166169287
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
6-amino-3-fluoro-2-[3-(1-oxa-8-azaspiro[4.5]decan-3-yl)-4-oxoquinazolin-6-yl]oxybenzonitrile;ethane
CID 177011459
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
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)-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-[3-(8-cyclohexyl-1-oxa-8-azaspiro[4.5]decan-3-yl)quinoxalin-6-yl]oxy-6-[[ethyl(methyl)amino]sulfanylamino]-3-fluorobenzonitrile;3-(3-fluoroanilino)piperidine-2,6-dione
CID 177011275

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is N#Cc1c(N)ccc(F)c1Oc1ccc2ncn([C@@H]3COC4(CCN(C5CCC(c6ccc(NC7CCC(=O)NC7=O)cc6F)CC5)CC4)C3)c(=O)c2c1F.
What is the InChIKey of 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?
The InChIKey is NGDFINSOSZNEKE-SEHMUYAHSA-N. The full InChI is InChI=1S/C40H40F3N7O5/c41-28-7-8-30(45)27(19-44)37(28)55-33-11-9-31-35(36(33)43)39(53)50(21-46-31)25-18-40(54-20-25)13-15-49(16-14-40)24-4-1-22(2-5-24)26-6-3-23(17-29(26)42)47-32-10-12-34(51)48-38(32)52/h3,6-9,11,17,21-22,24-25,32,47H,1-2,4-5,10,12-16,18,20,45H2,(H,48,51,52)/t22?,24?,25-,32?/m0/s1.
What are the key properties of 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?
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 has a molecular weight of 755.80 g/mol, XLogP of 5.80, 7 rotatable bonds, 3 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 177011273), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).