2-[5-amino-3-(1-oxa-8-azaspiro[4.5]decan-3-yl)-4-oxoquinazolin-6-yl]oxy-3-fluoro-6-methylbenzonitrile

C24H24FN5O3 — CID 166169287

IUPAC2-[5-amino-3-(1-oxa-8-azaspiro[4.5]decan-3-yl)-4-oxoquinazolin-6-yl]oxy-3-fluoro-6-methylbenzonitrile
SMILESCc1ccc(F)c(Oc2ccc3ncn(C4COC5(CCNCC5)C4)c(=O)c3c2N)c1C#N
InChIInChI=1S/C24H24FN5O3/c1-14-2-3-17(25)22(16(14)11-26)33-19-5-4-18-20(21(19)27)23(31)30(13-29-18)15-10-24(32-12-15)6-8-28-9-7-24/h2-5,13,15,28H,6-10,12,27H2,1H3
InChIKeyAHIVPVDBJOSNOQ-UHFFFAOYSA-N
MW449.49 g/mol
LogP3.17
Rot. Bonds3

About 2-[5-amino-3-(1-oxa-8-azaspiro[4.5]decan-3-yl)-4-oxoquinazolin-6-yl]oxy-3-fluoro-6-methylbenzonitrile

2-[5-amino-3-(1-oxa-8-azaspiro[4.5]decan-3-yl)-4-oxoquinazolin-6-yl]oxy-3-fluoro-6-methylbenzonitrile (PubChem CID 166169287) has the molecular formula C24H24FN5O3 and a molecular weight of 449.49 g/mol. Its IUPAC name is 2-[5-amino-3-(1-oxa-8-azaspiro[4.5]decan-3-yl)-4-oxoquinazolin-6-yl]oxy-3-fluoro-6-methylbenzonitrile.

Molecular Properties

Compound Name2-[5-amino-3-(1-oxa-8-azaspiro[4.5]decan-3-yl)-4-oxoquinazolin-6-yl]oxy-3-fluoro-6-methylbenzonitrile
PubChem CID166169287
Molecular FormulaC24H24FN5O3
Molecular Weight449.49 g/mol
Exact Mass449.19
IUPAC Name2-[5-amino-3-(1-oxa-8-azaspiro[4.5]decan-3-yl)-4-oxoquinazolin-6-yl]oxy-3-fluoro-6-methylbenzonitrile
SMILESCc1ccc(F)c(Oc2ccc3ncn(C4COC5(CCNCC5)C4)c(=O)c3c2N)c1C#N
InChIInChI=1S/C24H24FN5O3/c1-14-2-3-17(25)22(16(14)11-26)33-19-5-4-18-20(21(19)27)23(31)30(13-29-18)15-10-24(32-12-15)6-8-28-9-7-24/h2-5,13,15,28H,6-10,12,27H2,1H3
InChIKeyAHIVPVDBJOSNOQ-UHFFFAOYSA-N
XLogP3.17
TPSA115.19 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds3
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500449.49
LogP ≤ 53.17
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Launch Full Analysis

Related Compounds

(3R)-3-[5-bromo-6-[2-cyano-3-[[ethyl(methyl)sulfamoyl]amino]-6-fluorophenoxy]-4-oxoquinazolin-3-yl]-1-oxa-8-azaspiro[4.5]decane
CID 166168347
6-amino-3-fluoro-2-[3-(1-oxa-8-azaspiro[4.5]decan-3-yl)-4-oxoquinazolin-6-yl]oxybenzonitrile;ethane
CID 177011459
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-2-[3-(1-oxa-8-azaspiro[4.5]decan-3-yl)-4-oxoquinazolin-6-yl]oxy-6-(oxan-4-ylsulfanylamino)benzonitrile
CID 177011463
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-oxa-8-azaspiro[4.5]decan-3-yl)-4-oxoquinazolin-6-yl]oxybenzonitrile;molecular hydrogen
CID 177011945
tert-butyl (3R)-3-[6-[2-cyano-3-[[ethyl(methyl)sulfamoyl]amino]-6-fluorophenoxy]-5-nitro-4-oxoquinazolin-3-yl]-1-oxa-8-azaspiro[4.5]decane-8-carboxylate
CID 166168905
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
ethyl N-[2-cyano-4-fluoro-3-[5-hydroxy-4-oxo-3-[(2R)-4-oxo-8-azaspiro[4.5]decan-2-yl]quinazolin-6-yl]oxyanilino]-N-methylsulfamate
CID 171485526
3-fluoro-6-[[2-hydroxyethyl(methyl)amino]sulfanylamino]-2-[3-(1-oxaspiro[4.5]decan-3-yl)-4-oxoquinazolin-6-yl]oxybenzonitrile
CID 177011449
(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
benzyl 4-[[3-[6-(2-cyano-3,6-difluorophenoxy)-4-oxoquinazolin-3-yl]-1-oxaspiro[4.5]decan-8-yl]sulfonylmethyl]-4-hydroxypiperidine-1-carboxylate
CID 166169098

Frequently Asked Questions

What is the IUPAC name of 2-[5-amino-3-(1-oxa-8-azaspiro[4.5]decan-3-yl)-4-oxoquinazolin-6-yl]oxy-3-fluoro-6-methylbenzonitrile?
The IUPAC name of 2-[5-amino-3-(1-oxa-8-azaspiro[4.5]decan-3-yl)-4-oxoquinazolin-6-yl]oxy-3-fluoro-6-methylbenzonitrile (CID 166169287) is 2-[5-amino-3-(1-oxa-8-azaspiro[4.5]decan-3-yl)-4-oxoquinazolin-6-yl]oxy-3-fluoro-6-methylbenzonitrile.
What is the SMILES notation for 2-[5-amino-3-(1-oxa-8-azaspiro[4.5]decan-3-yl)-4-oxoquinazolin-6-yl]oxy-3-fluoro-6-methylbenzonitrile?
The canonical SMILES for 2-[5-amino-3-(1-oxa-8-azaspiro[4.5]decan-3-yl)-4-oxoquinazolin-6-yl]oxy-3-fluoro-6-methylbenzonitrile is Cc1ccc(F)c(Oc2ccc3ncn(C4COC5(CCNCC5)C4)c(=O)c3c2N)c1C#N.
What is the InChIKey of 2-[5-amino-3-(1-oxa-8-azaspiro[4.5]decan-3-yl)-4-oxoquinazolin-6-yl]oxy-3-fluoro-6-methylbenzonitrile?
The InChIKey is AHIVPVDBJOSNOQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H24FN5O3/c1-14-2-3-17(25)22(16(14)11-26)33-19-5-4-18-20(21(19)27)23(31)30(13-29-18)15-10-24(32-12-15)6-8-28-9-7-24/h2-5,13,15,28H,6-10,12,27H2,1H3.
What are the key properties of 2-[5-amino-3-(1-oxa-8-azaspiro[4.5]decan-3-yl)-4-oxoquinazolin-6-yl]oxy-3-fluoro-6-methylbenzonitrile?
2-[5-amino-3-(1-oxa-8-azaspiro[4.5]decan-3-yl)-4-oxoquinazolin-6-yl]oxy-3-fluoro-6-methylbenzonitrile has a molecular weight of 449.49 g/mol, XLogP of 3.17, 3 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[5-amino-3-(1-oxa-8-azaspiro[4.5]decan-3-yl)-4-oxoquinazolin-6-yl]oxy-3-fluoro-6-methylbenzonitrile is sourced from PubChem (CID 166169287), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).