2-[[1-[2-fluoro-4-[1-methylidene-6-[[(2R)-oxolan-2-yl]methoxy]isoquinolin-2-yl]phenyl]pyrrolidin-3-yl]amino]ethanol

C27H32FN3O3 — CID 89335372

IUPAC2-[[1-[2-fluoro-4-[1-methylidene-6-[[(2R)-oxolan-2-yl]methoxy]isoquinolin-2-yl]phenyl]pyrrolidin-3-yl]amino]ethanol
SMILESC=C1c2ccc(OC[C@H]3CCCO3)cc2C=CN1c1ccc(N2CCC(NCCO)C2)c(F)c1
InChIInChI=1S/C27H32FN3O3/c1-19-25-6-5-23(34-18-24-3-2-14-33-24)15-20(25)8-12-31(19)22-4-7-27(26(28)16-22)30-11-9-21(17-30)29-10-13-32/h4-8,12,15-16,21,24,29,32H,1-3,9-11,13-14,17-18H2/t21?,24-/m1/s1
InChIKeyFDINMVMFFKRULW-MQNHUJCZSA-N
MW465.57 g/mol
LogP4.01
Rot. Bonds8

About 2-[[1-[2-fluoro-4-[1-methylidene-6-[[(2R)-oxolan-2-yl]methoxy]isoquinolin-2-yl]phenyl]pyrrolidin-3-yl]amino]ethanol

2-[[1-[2-fluoro-4-[1-methylidene-6-[[(2R)-oxolan-2-yl]methoxy]isoquinolin-2-yl]phenyl]pyrrolidin-3-yl]amino]ethanol (PubChem CID 89335372) has the molecular formula C27H32FN3O3 and a molecular weight of 465.57 g/mol. Its IUPAC name is 2-[[1-[2-fluoro-4-[1-methylidene-6-[[(2R)-oxolan-2-yl]methoxy]isoquinolin-2-yl]phenyl]pyrrolidin-3-yl]amino]ethanol.

Molecular Properties

Compound Name2-[[1-[2-fluoro-4-[1-methylidene-6-[[(2R)-oxolan-2-yl]methoxy]isoquinolin-2-yl]phenyl]pyrrolidin-3-yl]amino]ethanol
PubChem CID89335372
Molecular FormulaC27H32FN3O3
Molecular Weight465.57 g/mol
Exact Mass465.24
IUPAC Name2-[[1-[2-fluoro-4-[1-methylidene-6-[[(2R)-oxolan-2-yl]methoxy]isoquinolin-2-yl]phenyl]pyrrolidin-3-yl]amino]ethanol
SMILESC=C1c2ccc(OC[C@H]3CCCO3)cc2C=CN1c1ccc(N2CCC(NCCO)C2)c(F)c1
InChIInChI=1S/C27H32FN3O3/c1-19-25-6-5-23(34-18-24-3-2-14-33-24)15-20(25)8-12-31(19)22-4-7-27(26(28)16-22)30-11-9-21(17-30)29-10-13-32/h4-8,12,15-16,21,24,29,32H,1-3,9-11,13-14,17-18H2/t21?,24-/m1/s1
InChIKeyFDINMVMFFKRULW-MQNHUJCZSA-N
XLogP4.01
TPSA57.20 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500465.57
LogP ≤ 54.01
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze 2-[[1-[2-fluoro-4-[1-methylidene-6-[[(2R)-oxolan-2-yl]methoxy]isoquinolin-2-yl]phenyl]pyrrolidin-3-yl]amino]ethanol with MolForge

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

Launch Full Analysis

Related Compounds

2-[[1-[4-[6-(cyclopentylmethoxy)-1-methylideneisoquinolin-2-yl]-2-fluorophenyl]pyrrolidin-3-yl]amino]ethanol
CID 143525682
N-(3-fluoro-4-pyrrolidin-1-ylphenyl)-4-(oxolan-2-ylmethoxy)benzamide
CID 55890047
2-[4-[3-(azetidin-1-yl)pyrrolidin-1-yl]-3-fluorophenyl]-6-(oxolan-2-ylmethoxy)isoquinolin-1-one
CID 68993309
2-[4-[3-(4-ethylpiperidin-1-yl)pyrrolidin-1-yl]-3-fluorophenyl]-6-(oxolan-2-ylmethoxy)isoquinolin-1-one
CID 163668892
2-[3-fluoro-4-(3-oxopyrrolidin-1-yl)phenyl]-6-(oxolan-2-ylmethoxy)isoquinolin-1-one
CID 68992024
1-[2-methyl-4-(oxolan-2-ylmethoxy)phenyl]-1,4-diazepane
CID 83137987
1-[1-(2,4-difluorophenyl)pyrrolidin-3-yl]-2-methyl-3-[2-(oxolan-2-yl)ethyl]guanidine;hydroiodide
CID 111920246
N-methyl-1-[1-[3-(oxolan-2-ylmethoxy)phenyl]pyrrolidin-3-yl]methanamine
CID 54792777
3-[2-fluoro-4-(oxolan-2-ylmethoxy)phenyl]prop-2-yn-1-ol
CID 65202481
1-[1-(2,4-difluorophenyl)pyrrolidin-3-yl]-2-methyl-3-(oxolan-2-ylmethyl)guanidine;hydroiodide
CID 111920868
1-[2-fluoro-4-[2-(oxolan-2-yl)ethoxy]phenyl]piperazine
CID 65201976
2-[3-fluoro-4-(1-oxa-4,9-diazaspiro[5.5]undecan-9-yl)phenyl]-6-(oxolan-2-ylmethoxy)isoquinolin-1-one
CID 76640844

Frequently Asked Questions

What is the IUPAC name of 2-[[1-[2-fluoro-4-[1-methylidene-6-[[(2R)-oxolan-2-yl]methoxy]isoquinolin-2-yl]phenyl]pyrrolidin-3-yl]amino]ethanol?
The IUPAC name of 2-[[1-[2-fluoro-4-[1-methylidene-6-[[(2R)-oxolan-2-yl]methoxy]isoquinolin-2-yl]phenyl]pyrrolidin-3-yl]amino]ethanol (CID 89335372) is 2-[[1-[2-fluoro-4-[1-methylidene-6-[[(2R)-oxolan-2-yl]methoxy]isoquinolin-2-yl]phenyl]pyrrolidin-3-yl]amino]ethanol.
What is the SMILES notation for 2-[[1-[2-fluoro-4-[1-methylidene-6-[[(2R)-oxolan-2-yl]methoxy]isoquinolin-2-yl]phenyl]pyrrolidin-3-yl]amino]ethanol?
The canonical SMILES for 2-[[1-[2-fluoro-4-[1-methylidene-6-[[(2R)-oxolan-2-yl]methoxy]isoquinolin-2-yl]phenyl]pyrrolidin-3-yl]amino]ethanol is C=C1c2ccc(OC[C@H]3CCCO3)cc2C=CN1c1ccc(N2CCC(NCCO)C2)c(F)c1.
What is the InChIKey of 2-[[1-[2-fluoro-4-[1-methylidene-6-[[(2R)-oxolan-2-yl]methoxy]isoquinolin-2-yl]phenyl]pyrrolidin-3-yl]amino]ethanol?
The InChIKey is FDINMVMFFKRULW-MQNHUJCZSA-N. The full InChI is InChI=1S/C27H32FN3O3/c1-19-25-6-5-23(34-18-24-3-2-14-33-24)15-20(25)8-12-31(19)22-4-7-27(26(28)16-22)30-11-9-21(17-30)29-10-13-32/h4-8,12,15-16,21,24,29,32H,1-3,9-11,13-14,17-18H2/t21?,24-/m1/s1.
What are the key properties of 2-[[1-[2-fluoro-4-[1-methylidene-6-[[(2R)-oxolan-2-yl]methoxy]isoquinolin-2-yl]phenyl]pyrrolidin-3-yl]amino]ethanol?
2-[[1-[2-fluoro-4-[1-methylidene-6-[[(2R)-oxolan-2-yl]methoxy]isoquinolin-2-yl]phenyl]pyrrolidin-3-yl]amino]ethanol has a molecular weight of 465.57 g/mol, XLogP of 4.01, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[1-[2-fluoro-4-[1-methylidene-6-[[(2R)-oxolan-2-yl]methoxy]isoquinolin-2-yl]phenyl]pyrrolidin-3-yl]amino]ethanol is sourced from PubChem (CID 89335372), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).