3-fluoro-2-[3-(1-oxa-8-azaspiro[4.5]decan-3-yl)-4-oxoquinazolin-6-yl]oxy-6-(oxan-4-ylsulfanylamino)benzonitrile

C28H30FN5O4S — CID 177011463

IUPAC3-fluoro-2-[3-(1-oxa-8-azaspiro[4.5]decan-3-yl)-4-oxoquinazolin-6-yl]oxy-6-(oxan-4-ylsulfanylamino)benzonitrile
SMILESN#Cc1c(NSC2CCOCC2)ccc(F)c1Oc1ccc2ncn(C3COC4(CCNCC4)C3)c(=O)c2c1
InChIInChI=1S/C28H30FN5O4S/c29-23-2-4-25(33-39-20-5-11-36-12-6-20)22(15-30)26(23)38-19-1-3-24-21(13-19)27(35)34(17-32-24)18-14-28(37-16-18)7-9-31-10-8-28/h1-4,13,17-18,20,31,33H,5-12,14,16H2
InChIKeyJSJJEMZGTMUILR-UHFFFAOYSA-N
MW551.64 g/mol
LogP4.52
Rot. Bonds6

About 3-fluoro-2-[3-(1-oxa-8-azaspiro[4.5]decan-3-yl)-4-oxoquinazolin-6-yl]oxy-6-(oxan-4-ylsulfanylamino)benzonitrile

3-fluoro-2-[3-(1-oxa-8-azaspiro[4.5]decan-3-yl)-4-oxoquinazolin-6-yl]oxy-6-(oxan-4-ylsulfanylamino)benzonitrile (PubChem CID 177011463) has the molecular formula C28H30FN5O4S and a molecular weight of 551.64 g/mol. Its IUPAC name is 3-fluoro-2-[3-(1-oxa-8-azaspiro[4.5]decan-3-yl)-4-oxoquinazolin-6-yl]oxy-6-(oxan-4-ylsulfanylamino)benzonitrile.

Molecular Properties

Compound Name3-fluoro-2-[3-(1-oxa-8-azaspiro[4.5]decan-3-yl)-4-oxoquinazolin-6-yl]oxy-6-(oxan-4-ylsulfanylamino)benzonitrile
PubChem CID177011463
Molecular FormulaC28H30FN5O4S
Molecular Weight551.64 g/mol
Exact Mass551.20
IUPAC Name3-fluoro-2-[3-(1-oxa-8-azaspiro[4.5]decan-3-yl)-4-oxoquinazolin-6-yl]oxy-6-(oxan-4-ylsulfanylamino)benzonitrile
SMILESN#Cc1c(NSC2CCOCC2)ccc(F)c1Oc1ccc2ncn(C3COC4(CCNCC4)C3)c(=O)c2c1
InChIInChI=1S/C28H30FN5O4S/c29-23-2-4-25(33-39-20-5-11-36-12-6-20)22(15-30)26(23)38-19-1-3-24-21(13-19)27(35)34(17-32-24)18-14-28(37-16-18)7-9-31-10-8-28/h1-4,13,17-18,20,31,33H,5-12,14,16H2
InChIKeyJSJJEMZGTMUILR-UHFFFAOYSA-N
XLogP4.52
TPSA110.43 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds6
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500551.64
LogP ≤ 54.52
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

Analyze 3-fluoro-2-[3-(1-oxa-8-azaspiro[4.5]decan-3-yl)-4-oxoquinazolin-6-yl]oxy-6-(oxan-4-ylsulfanylamino)benzonitrile with MolForge

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Launch Full Analysis

Related Compounds

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
3-fluoro-6-[[2-hydroxyethyl(methyl)amino]sulfanylamino]-2-[3-(1-oxa-8-azaspiro[4.5]decan-3-yl)-4-oxoquinazolin-6-yl]oxybenzonitrile;molecular hydrogen
CID 177011945
6-amino-3-fluoro-2-[3-(1-oxa-8-azaspiro[4.5]decan-3-yl)-4-oxoquinazolin-6-yl]oxybenzonitrile;ethane
CID 177011459
3,6-difluoro-2-[4-oxo-3-[(3R)-8-oxo-1-oxaspiro[4.5]decan-3-yl]quinazolin-6-yl]oxybenzonitrile
CID 166168336
3-fluoro-6-[[2-hydroxyethyl(methyl)amino]sulfanylamino]-2-[3-(1-oxaspiro[4.5]decan-3-yl)-4-oxoquinazolin-6-yl]oxybenzonitrile
CID 177011449
6-(cyclopentylsulfanylamino)-3-fluoro-2-[4-oxo-3-(2-piperidin-4-ylethyl)quinazolin-6-yl]oxybenzonitrile
CID 166169061
6-(cyclopentylsulfanylamino)-2-[3-(3-ethyl-3-propylcyclobutyl)-4-oxoquinazolin-6-yl]oxy-3-fluorobenzonitrile;ethane
CID 177011298
2-[3-(3-azaspiro[5.5]undecan-9-yl)-4-oxoquinazolin-6-yl]oxy-6-[[ethyl(methyl)amino]sulfanylamino]-3-fluorobenzonitrile
CID 166168027
2-[3-(2-azaspiro[4.5]decan-8-yl)-4-oxoquinazolin-6-yl]oxy-6-[[ethyl(methyl)amino]sulfanylamino]-3-fluorobenzonitrile
CID 166168481
N-[2-cyano-4-fluoro-3-(4-oxo-3-piperidin-4-ylquinazolin-6-yl)oxyphenyl]-3-fluoropyrrolidine-1-sulfonamide
CID 171429493
(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
2-[5-amino-3-(1-oxa-8-azaspiro[4.5]decan-3-yl)-4-oxoquinazolin-6-yl]oxy-3-fluoro-6-methylbenzonitrile
CID 166169287

Frequently Asked Questions

What is the IUPAC name of 3-fluoro-2-[3-(1-oxa-8-azaspiro[4.5]decan-3-yl)-4-oxoquinazolin-6-yl]oxy-6-(oxan-4-ylsulfanylamino)benzonitrile?
The IUPAC name of 3-fluoro-2-[3-(1-oxa-8-azaspiro[4.5]decan-3-yl)-4-oxoquinazolin-6-yl]oxy-6-(oxan-4-ylsulfanylamino)benzonitrile (CID 177011463) is 3-fluoro-2-[3-(1-oxa-8-azaspiro[4.5]decan-3-yl)-4-oxoquinazolin-6-yl]oxy-6-(oxan-4-ylsulfanylamino)benzonitrile.
What is the SMILES notation for 3-fluoro-2-[3-(1-oxa-8-azaspiro[4.5]decan-3-yl)-4-oxoquinazolin-6-yl]oxy-6-(oxan-4-ylsulfanylamino)benzonitrile?
The canonical SMILES for 3-fluoro-2-[3-(1-oxa-8-azaspiro[4.5]decan-3-yl)-4-oxoquinazolin-6-yl]oxy-6-(oxan-4-ylsulfanylamino)benzonitrile is N#Cc1c(NSC2CCOCC2)ccc(F)c1Oc1ccc2ncn(C3COC4(CCNCC4)C3)c(=O)c2c1.
What is the InChIKey of 3-fluoro-2-[3-(1-oxa-8-azaspiro[4.5]decan-3-yl)-4-oxoquinazolin-6-yl]oxy-6-(oxan-4-ylsulfanylamino)benzonitrile?
The InChIKey is JSJJEMZGTMUILR-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H30FN5O4S/c29-23-2-4-25(33-39-20-5-11-36-12-6-20)22(15-30)26(23)38-19-1-3-24-21(13-19)27(35)34(17-32-24)18-14-28(37-16-18)7-9-31-10-8-28/h1-4,13,17-18,20,31,33H,5-12,14,16H2.
What are the key properties of 3-fluoro-2-[3-(1-oxa-8-azaspiro[4.5]decan-3-yl)-4-oxoquinazolin-6-yl]oxy-6-(oxan-4-ylsulfanylamino)benzonitrile?
3-fluoro-2-[3-(1-oxa-8-azaspiro[4.5]decan-3-yl)-4-oxoquinazolin-6-yl]oxy-6-(oxan-4-ylsulfanylamino)benzonitrile has a molecular weight of 551.64 g/mol, XLogP of 4.52, 6 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 3-fluoro-2-[3-(1-oxa-8-azaspiro[4.5]decan-3-yl)-4-oxoquinazolin-6-yl]oxy-6-(oxan-4-ylsulfanylamino)benzonitrile is sourced from PubChem (CID 177011463), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).