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'}

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

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

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).