6-(5-azaspiro[2.4]heptan-5-ylsulfanylamino)-3-fluoro-2-[(4-oxo-3H-quinazolin-6-yl)oxy]benzonitrile;ethane;3-methyl-1-oxa-8-azaspiro[4.5]decane;molecular hydrogen

C34H49FN6O3S — CID 177012096

IUPAC6-(5-azaspiro[2.4]heptan-5-ylsulfanylamino)-3-fluoro-2-[(4-oxo-3H-quinazolin-6-yl)oxy]benzonitrile;ethane;3-methyl-1-oxa-8-azaspiro[4.5]decane;molecular hydrogen
SMILESCC.CC.CC1COC2(CCNCC2)C1.N#Cc1c(NSN2CCC3(CC3)C2)ccc(F)c1Oc1ccc2nc[nH]c(=O)c2c1.[H][H]
InChIInChI=1S/C21H18FN5O2S.C9H17NO.2C2H6.H2/c22-16-2-4-18(26-30-27-8-7-21(11-27)5-6-21)15(10-23)19(16)29-13-1-3-17-14(9-13)20(28)25-12-24-17;1-8-6-9(11-7-8)2-4-10-5-3-9;2*1-2;/h1-4,9,12,26H,5-8,11H2,(H,24,25,28);8,10H,2-7H2,1H3;2*1-2H3;1H
InChIKeyOMOAFXGHVLZEJX-UHFFFAOYSA-N
MW640.87 g/mol
LogP7.65
Rot. Bonds5

About 6-(5-azaspiro[2.4]heptan-5-ylsulfanylamino)-3-fluoro-2-[(4-oxo-3H-quinazolin-6-yl)oxy]benzonitrile;ethane;3-methyl-1-oxa-8-azaspiro[4.5]decane;molecular hydrogen

6-(5-azaspiro[2.4]heptan-5-ylsulfanylamino)-3-fluoro-2-[(4-oxo-3H-quinazolin-6-yl)oxy]benzonitrile;ethane;3-methyl-1-oxa-8-azaspiro[4.5]decane;molecular hydrogen (PubChem CID 177012096) has the molecular formula C34H49FN6O3S and a molecular weight of 640.87 g/mol. Its IUPAC name is 6-(5-azaspiro[2.4]heptan-5-ylsulfanylamino)-3-fluoro-2-[(4-oxo-3H-quinazolin-6-yl)oxy]benzonitrile;ethane;3-methyl-1-oxa-8-azaspiro[4.5]decane;molecular hydrogen.

Molecular Properties

Compound Name6-(5-azaspiro[2.4]heptan-5-ylsulfanylamino)-3-fluoro-2-[(4-oxo-3H-quinazolin-6-yl)oxy]benzonitrile;ethane;3-methyl-1-oxa-8-azaspiro[4.5]decane;molecular hydrogen
PubChem CID177012096
Molecular FormulaC34H49FN6O3S
Molecular Weight640.87 g/mol
Exact Mass640.36
IUPAC Name6-(5-azaspiro[2.4]heptan-5-ylsulfanylamino)-3-fluoro-2-[(4-oxo-3H-quinazolin-6-yl)oxy]benzonitrile;ethane;3-methyl-1-oxa-8-azaspiro[4.5]decane;molecular hydrogen
SMILESCC.CC.CC1COC2(CCNCC2)C1.N#Cc1c(NSN2CCC3(CC3)C2)ccc(F)c1Oc1ccc2nc[nH]c(=O)c2c1.[H][H]
InChIInChI=1S/C21H18FN5O2S.C9H17NO.2C2H6.H2/c22-16-2-4-18(26-30-27-8-7-21(11-27)5-6-21)15(10-23)19(16)29-13-1-3-17-14(9-13)20(28)25-12-24-17;1-8-6-9(11-7-8)2-4-10-5-3-9;2*1-2;/h1-4,9,12,26H,5-8,11H2,(H,24,25,28);8,10H,2-7H2,1H3;2*1-2H3;1H
InChIKeyOMOAFXGHVLZEJX-UHFFFAOYSA-N
XLogP7.65
TPSA115.30 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500640.87
LogP ≤ 57.65
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 6-(5-azaspiro[2.4]heptan-5-ylsulfanylamino)-3-fluoro-2-[(4-oxo-3H-quinazolin-6-yl)oxy]benzonitrile;ethane;3-methyl-1-oxa-8-azaspiro[4.5]decane;molecular hydrogen?
The IUPAC name of 6-(5-azaspiro[2.4]heptan-5-ylsulfanylamino)-3-fluoro-2-[(4-oxo-3H-quinazolin-6-yl)oxy]benzonitrile;ethane;3-methyl-1-oxa-8-azaspiro[4.5]decane;molecular hydrogen (CID 177012096) is 6-(5-azaspiro[2.4]heptan-5-ylsulfanylamino)-3-fluoro-2-[(4-oxo-3H-quinazolin-6-yl)oxy]benzonitrile;ethane;3-methyl-1-oxa-8-azaspiro[4.5]decane;molecular hydrogen.
What is the SMILES notation for 6-(5-azaspiro[2.4]heptan-5-ylsulfanylamino)-3-fluoro-2-[(4-oxo-3H-quinazolin-6-yl)oxy]benzonitrile;ethane;3-methyl-1-oxa-8-azaspiro[4.5]decane;molecular hydrogen?
The canonical SMILES for 6-(5-azaspiro[2.4]heptan-5-ylsulfanylamino)-3-fluoro-2-[(4-oxo-3H-quinazolin-6-yl)oxy]benzonitrile;ethane;3-methyl-1-oxa-8-azaspiro[4.5]decane;molecular hydrogen is CC.CC.CC1COC2(CCNCC2)C1.N#Cc1c(NSN2CCC3(CC3)C2)ccc(F)c1Oc1ccc2nc[nH]c(=O)c2c1.[H][H].
What is the InChIKey of 6-(5-azaspiro[2.4]heptan-5-ylsulfanylamino)-3-fluoro-2-[(4-oxo-3H-quinazolin-6-yl)oxy]benzonitrile;ethane;3-methyl-1-oxa-8-azaspiro[4.5]decane;molecular hydrogen?
The InChIKey is OMOAFXGHVLZEJX-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H18FN5O2S.C9H17NO.2C2H6.H2/c22-16-2-4-18(26-30-27-8-7-21(11-27)5-6-21)15(10-23)19(16)29-13-1-3-17-14(9-13)20(28)25-12-24-17;1-8-6-9(11-7-8)2-4-10-5-3-9;2*1-2;/h1-4,9,12,26H,5-8,11H2,(H,24,25,28);8,10H,2-7H2,1H3;2*1-2H3;1H.
What are the key properties of 6-(5-azaspiro[2.4]heptan-5-ylsulfanylamino)-3-fluoro-2-[(4-oxo-3H-quinazolin-6-yl)oxy]benzonitrile;ethane;3-methyl-1-oxa-8-azaspiro[4.5]decane;molecular hydrogen?
6-(5-azaspiro[2.4]heptan-5-ylsulfanylamino)-3-fluoro-2-[(4-oxo-3H-quinazolin-6-yl)oxy]benzonitrile;ethane;3-methyl-1-oxa-8-azaspiro[4.5]decane;molecular hydrogen has a molecular weight of 640.87 g/mol, XLogP of 7.65, 5 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(5-azaspiro[2.4]heptan-5-ylsulfanylamino)-3-fluoro-2-[(4-oxo-3H-quinazolin-6-yl)oxy]benzonitrile;ethane;3-methyl-1-oxa-8-azaspiro[4.5]decane;molecular hydrogen is sourced from PubChem (CID 177012096), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).