2-[3-fluoro-4-(1-oxa-4,9-diazaspiro[5.5]undecan-9-yl)phenyl]-6-(oxolan-2-ylmethoxy)isoquinolin-1-one

C28H32FN3O4 — CID 76640844

IUPAC2-[3-fluoro-4-(1-oxa-4,9-diazaspiro[5.5]undecan-9-yl)phenyl]-6-(oxolan-2-ylmethoxy)isoquinolin-1-one
SMILESO=c1c2ccc(OCC3CCCO3)cc2ccn1-c1ccc(N2CCC3(CC2)CNCCO3)c(F)c1
InChIInChI=1S/C28H32FN3O4/c29-25-17-21(3-6-26(25)31-12-8-28(9-13-31)19-30-10-15-36-28)32-11-7-20-16-22(4-5-24(20)27(32)33)35-18-23-2-1-14-34-23/h3-7,11,16-17,23,30H,1-2,8-10,12-15,18-19H2
InChIKeySRTTYBRGSQQYCE-UHFFFAOYSA-N
MW493.58 g/mol
LogP3.65
Rot. Bonds5

About 2-[3-fluoro-4-(1-oxa-4,9-diazaspiro[5.5]undecan-9-yl)phenyl]-6-(oxolan-2-ylmethoxy)isoquinolin-1-one

2-[3-fluoro-4-(1-oxa-4,9-diazaspiro[5.5]undecan-9-yl)phenyl]-6-(oxolan-2-ylmethoxy)isoquinolin-1-one (PubChem CID 76640844) has the molecular formula C28H32FN3O4 and a molecular weight of 493.58 g/mol. Its IUPAC name is 2-[3-fluoro-4-(1-oxa-4,9-diazaspiro[5.5]undecan-9-yl)phenyl]-6-(oxolan-2-ylmethoxy)isoquinolin-1-one.

Molecular Properties

Compound Name2-[3-fluoro-4-(1-oxa-4,9-diazaspiro[5.5]undecan-9-yl)phenyl]-6-(oxolan-2-ylmethoxy)isoquinolin-1-one
PubChem CID76640844
Molecular FormulaC28H32FN3O4
Molecular Weight493.58 g/mol
Exact Mass493.24
IUPAC Name2-[3-fluoro-4-(1-oxa-4,9-diazaspiro[5.5]undecan-9-yl)phenyl]-6-(oxolan-2-ylmethoxy)isoquinolin-1-one
SMILESO=c1c2ccc(OCC3CCCO3)cc2ccn1-c1ccc(N2CCC3(CC2)CNCCO3)c(F)c1
InChIInChI=1S/C28H32FN3O4/c29-25-17-21(3-6-26(25)31-12-8-28(9-13-31)19-30-10-15-36-28)32-11-7-20-16-22(4-5-24(20)27(32)33)35-18-23-2-1-14-34-23/h3-7,11,16-17,23,30H,1-2,8-10,12-15,18-19H2
InChIKeySRTTYBRGSQQYCE-UHFFFAOYSA-N
XLogP3.65
TPSA64.96 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500493.58
LogP ≤ 53.65
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}

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Related Compounds

2-[3-fluoro-4-(3-oxopyrrolidin-1-yl)phenyl]-6-(oxolan-2-ylmethoxy)isoquinolin-1-one
CID 68992024
2-[4-[3-(azetidin-1-yl)pyrrolidin-1-yl]-3-fluorophenyl]-6-(oxolan-2-ylmethoxy)isoquinolin-1-one
CID 68993309
6-(cyclopropylmethoxy)-2-[4-(2,7-diazaspiro[4.4]nonan-2-yl)-3-fluorophenyl]isoquinolin-1-one
CID 68991253
2-[4-[3-(4-ethylpiperidin-1-yl)pyrrolidin-1-yl]-3-fluorophenyl]-6-(oxolan-2-ylmethoxy)isoquinolin-1-one
CID 163668892
2-[4-[[8-(cyclopropylmethyl)-8-azabicyclo[3.2.1]octan-3-yl]oxy]-3-fluorophenyl]-6-[[(2R)-oxolan-2-yl]methoxy]isoquinolin-1-one
CID 140534032
3-fluoropropyl 4-[2-methoxy-4-[1-oxo-6-(oxolan-2-ylmethoxy)isoquinolin-2-yl]phenyl]-1,4-diazepane-1-carboxylate
CID 68991878
1-[2-fluoro-4-[2-(oxolan-2-yl)ethoxy]phenyl]piperazine
CID 65201976
1-[2-methyl-4-(oxolan-2-ylmethoxy)phenyl]-1,4-diazepane
CID 83137987
N-(3-fluoro-4-pyrrolidin-1-ylphenyl)-4-(oxolan-2-ylmethoxy)benzamide
CID 55890047
9-[4,5-difluoro-2-(3-fluorophenoxy)phenyl]-1-oxa-4,9-diazaspiro[5.5]undecane;hydrochloride
CID 118960478
3-[2-fluoro-4-[1-methylidene-6-[2-(oxolan-2-yl)ethyl]isoquinolin-2-yl]phenyl]-3,9-diazaspiro[5.5]undecane
CID 143525588
2-[[1-[2-fluoro-4-[1-methylidene-6-[[(2R)-oxolan-2-yl]methoxy]isoquinolin-2-yl]phenyl]pyrrolidin-3-yl]amino]ethanol
CID 89335372

Frequently Asked Questions

What is the IUPAC name of 2-[3-fluoro-4-(1-oxa-4,9-diazaspiro[5.5]undecan-9-yl)phenyl]-6-(oxolan-2-ylmethoxy)isoquinolin-1-one?
The IUPAC name of 2-[3-fluoro-4-(1-oxa-4,9-diazaspiro[5.5]undecan-9-yl)phenyl]-6-(oxolan-2-ylmethoxy)isoquinolin-1-one (CID 76640844) is 2-[3-fluoro-4-(1-oxa-4,9-diazaspiro[5.5]undecan-9-yl)phenyl]-6-(oxolan-2-ylmethoxy)isoquinolin-1-one.
What is the SMILES notation for 2-[3-fluoro-4-(1-oxa-4,9-diazaspiro[5.5]undecan-9-yl)phenyl]-6-(oxolan-2-ylmethoxy)isoquinolin-1-one?
The canonical SMILES for 2-[3-fluoro-4-(1-oxa-4,9-diazaspiro[5.5]undecan-9-yl)phenyl]-6-(oxolan-2-ylmethoxy)isoquinolin-1-one is O=c1c2ccc(OCC3CCCO3)cc2ccn1-c1ccc(N2CCC3(CC2)CNCCO3)c(F)c1.
What is the InChIKey of 2-[3-fluoro-4-(1-oxa-4,9-diazaspiro[5.5]undecan-9-yl)phenyl]-6-(oxolan-2-ylmethoxy)isoquinolin-1-one?
The InChIKey is SRTTYBRGSQQYCE-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H32FN3O4/c29-25-17-21(3-6-26(25)31-12-8-28(9-13-31)19-30-10-15-36-28)32-11-7-20-16-22(4-5-24(20)27(32)33)35-18-23-2-1-14-34-23/h3-7,11,16-17,23,30H,1-2,8-10,12-15,18-19H2.
What are the key properties of 2-[3-fluoro-4-(1-oxa-4,9-diazaspiro[5.5]undecan-9-yl)phenyl]-6-(oxolan-2-ylmethoxy)isoquinolin-1-one?
2-[3-fluoro-4-(1-oxa-4,9-diazaspiro[5.5]undecan-9-yl)phenyl]-6-(oxolan-2-ylmethoxy)isoquinolin-1-one has a molecular weight of 493.58 g/mol, XLogP of 3.65, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-fluoro-4-(1-oxa-4,9-diazaspiro[5.5]undecan-9-yl)phenyl]-6-(oxolan-2-ylmethoxy)isoquinolin-1-one is sourced from PubChem (CID 76640844), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).