6-amino-3-fluoro-2-[3-(1-oxa-8-azaspiro[4.5]decan-3-yl)-4-oxoquinazolin-6-yl]oxybenzonitrile;ethane

C25H28FN5O3 — CID 177011459

IUPAC6-amino-3-fluoro-2-[3-(1-oxa-8-azaspiro[4.5]decan-3-yl)-4-oxoquinazolin-6-yl]oxybenzonitrile;ethane
SMILESCC.N#Cc1c(N)ccc(F)c1Oc1ccc2ncn(C3COC4(CCNCC4)C3)c(=O)c2c1
InChIInChI=1S/C23H22FN5O3.C2H6/c24-18-2-3-19(26)17(11-25)21(18)32-15-1-4-20-16(9-15)22(30)29(13-28-20)14-10-23(31-12-14)5-7-27-8-6-23;1-2/h1-4,9,13-14,27H,5-8,10,12,26H2;1-2H3
InChIKeyVKTKMPFRQPYZGL-UHFFFAOYSA-N
MW465.53 g/mol
LogP3.89
Rot. Bonds3

About 6-amino-3-fluoro-2-[3-(1-oxa-8-azaspiro[4.5]decan-3-yl)-4-oxoquinazolin-6-yl]oxybenzonitrile;ethane

6-amino-3-fluoro-2-[3-(1-oxa-8-azaspiro[4.5]decan-3-yl)-4-oxoquinazolin-6-yl]oxybenzonitrile;ethane (PubChem CID 177011459) has the molecular formula C25H28FN5O3 and a molecular weight of 465.53 g/mol. Its IUPAC name is 6-amino-3-fluoro-2-[3-(1-oxa-8-azaspiro[4.5]decan-3-yl)-4-oxoquinazolin-6-yl]oxybenzonitrile;ethane.

Molecular Properties

Compound Name6-amino-3-fluoro-2-[3-(1-oxa-8-azaspiro[4.5]decan-3-yl)-4-oxoquinazolin-6-yl]oxybenzonitrile;ethane
PubChem CID177011459
Molecular FormulaC25H28FN5O3
Molecular Weight465.53 g/mol
Exact Mass465.22
IUPAC Name6-amino-3-fluoro-2-[3-(1-oxa-8-azaspiro[4.5]decan-3-yl)-4-oxoquinazolin-6-yl]oxybenzonitrile;ethane
SMILESCC.N#Cc1c(N)ccc(F)c1Oc1ccc2ncn(C3COC4(CCNCC4)C3)c(=O)c2c1
InChIInChI=1S/C23H22FN5O3.C2H6/c24-18-2-3-19(26)17(11-25)21(18)32-15-1-4-20-16(9-15)22(30)29(13-28-20)14-10-23(31-12-14)5-7-27-8-6-23;1-2/h1-4,9,13-14,27H,5-8,10,12,26H2;1-2H3
InChIKeyVKTKMPFRQPYZGL-UHFFFAOYSA-N
XLogP3.89
TPSA115.19 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds3
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500465.53
LogP ≤ 53.89
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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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
3,6-difluoro-2-[4-oxo-3-[(3R)-8-oxo-1-oxaspiro[4.5]decan-3-yl]quinazolin-6-yl]oxybenzonitrile
CID 166168336
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-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
2-[5-amino-3-(1-oxa-8-azaspiro[4.5]decan-3-yl)-4-oxoquinazolin-6-yl]oxy-3-fluoro-6-methylbenzonitrile
CID 166169287
3-fluoro-6-[[2-hydroxyethyl(methyl)amino]sulfanylamino]-2-[3-(1-oxaspiro[4.5]decan-3-yl)-4-oxoquinazolin-6-yl]oxybenzonitrile
CID 177011449
N-[[6-[6-[3-[6-(3-amino-2-cyano-6-fluorophenoxy)-4-oxoquinazolin-3-yl]-1-oxa-8-azaspiro[4.5]decan-8-yl]-2-azaspiro[3.3]heptan-2-yl]-5-fluoro-1-methylindazol-3-yl]-propylcarbamoyl]formamide
CID 177011541
(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
(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
2-[3-(3-azaspiro[5.5]undecan-9-yl)-4-oxoquinazolin-6-yl]oxy-6-[[ethyl(methyl)amino]sulfanylamino]-3-fluorobenzonitrile
CID 166168027
6-amino-3-fluoro-2-[(4-oxo-3H-quinazolin-6-yl)oxy]benzonitrile
CID 167237494

Frequently Asked Questions

What is the IUPAC name of 6-amino-3-fluoro-2-[3-(1-oxa-8-azaspiro[4.5]decan-3-yl)-4-oxoquinazolin-6-yl]oxybenzonitrile;ethane?
The IUPAC name of 6-amino-3-fluoro-2-[3-(1-oxa-8-azaspiro[4.5]decan-3-yl)-4-oxoquinazolin-6-yl]oxybenzonitrile;ethane (CID 177011459) is 6-amino-3-fluoro-2-[3-(1-oxa-8-azaspiro[4.5]decan-3-yl)-4-oxoquinazolin-6-yl]oxybenzonitrile;ethane.
What is the SMILES notation for 6-amino-3-fluoro-2-[3-(1-oxa-8-azaspiro[4.5]decan-3-yl)-4-oxoquinazolin-6-yl]oxybenzonitrile;ethane?
The canonical SMILES for 6-amino-3-fluoro-2-[3-(1-oxa-8-azaspiro[4.5]decan-3-yl)-4-oxoquinazolin-6-yl]oxybenzonitrile;ethane is CC.N#Cc1c(N)ccc(F)c1Oc1ccc2ncn(C3COC4(CCNCC4)C3)c(=O)c2c1.
What is the InChIKey of 6-amino-3-fluoro-2-[3-(1-oxa-8-azaspiro[4.5]decan-3-yl)-4-oxoquinazolin-6-yl]oxybenzonitrile;ethane?
The InChIKey is VKTKMPFRQPYZGL-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H22FN5O3.C2H6/c24-18-2-3-19(26)17(11-25)21(18)32-15-1-4-20-16(9-15)22(30)29(13-28-20)14-10-23(31-12-14)5-7-27-8-6-23;1-2/h1-4,9,13-14,27H,5-8,10,12,26H2;1-2H3.
What are the key properties of 6-amino-3-fluoro-2-[3-(1-oxa-8-azaspiro[4.5]decan-3-yl)-4-oxoquinazolin-6-yl]oxybenzonitrile;ethane?
6-amino-3-fluoro-2-[3-(1-oxa-8-azaspiro[4.5]decan-3-yl)-4-oxoquinazolin-6-yl]oxybenzonitrile;ethane has a molecular weight of 465.53 g/mol, XLogP of 3.89, 3 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 6-amino-3-fluoro-2-[3-(1-oxa-8-azaspiro[4.5]decan-3-yl)-4-oxoquinazolin-6-yl]oxybenzonitrile;ethane is sourced from PubChem (CID 177011459), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).