2-[4-[3-(azetidin-1-yl)pyrrolidin-1-yl]-3-fluorophenyl]-6-(oxolan-2-ylmethoxy)isoquinolin-1-one

C27H30FN3O3 — CID 68993309

IUPAC2-[4-[3-(azetidin-1-yl)pyrrolidin-1-yl]-3-fluorophenyl]-6-(oxolan-2-ylmethoxy)isoquinolin-1-one
SMILESO=c1c2ccc(OCC3CCCO3)cc2ccn1-c1ccc(N2CCC(N3CCC3)C2)c(F)c1
InChIInChI=1S/C27H30FN3O3/c28-25-16-20(4-7-26(25)30-12-9-21(17-30)29-10-2-11-29)31-13-8-19-15-22(5-6-24(19)27(31)32)34-18-23-3-1-14-33-23/h4-8,13,15-16,21,23H,1-3,9-12,14,17-18H2
InChIKeyBYYDBEQFKVFWFY-UHFFFAOYSA-N
MW463.55 g/mol
LogP3.97
Rot. Bonds6

About 2-[4-[3-(azetidin-1-yl)pyrrolidin-1-yl]-3-fluorophenyl]-6-(oxolan-2-ylmethoxy)isoquinolin-1-one

2-[4-[3-(azetidin-1-yl)pyrrolidin-1-yl]-3-fluorophenyl]-6-(oxolan-2-ylmethoxy)isoquinolin-1-one (PubChem CID 68993309) has the molecular formula C27H30FN3O3 and a molecular weight of 463.55 g/mol. Its IUPAC name is 2-[4-[3-(azetidin-1-yl)pyrrolidin-1-yl]-3-fluorophenyl]-6-(oxolan-2-ylmethoxy)isoquinolin-1-one.

Molecular Properties

Compound Name2-[4-[3-(azetidin-1-yl)pyrrolidin-1-yl]-3-fluorophenyl]-6-(oxolan-2-ylmethoxy)isoquinolin-1-one
PubChem CID68993309
Molecular FormulaC27H30FN3O3
Molecular Weight463.55 g/mol
Exact Mass463.23
IUPAC Name2-[4-[3-(azetidin-1-yl)pyrrolidin-1-yl]-3-fluorophenyl]-6-(oxolan-2-ylmethoxy)isoquinolin-1-one
SMILESO=c1c2ccc(OCC3CCCO3)cc2ccn1-c1ccc(N2CCC(N3CCC3)C2)c(F)c1
InChIInChI=1S/C27H30FN3O3/c28-25-16-20(4-7-26(25)30-12-9-21(17-30)29-10-2-11-29)31-13-8-19-15-22(5-6-24(19)27(31)32)34-18-23-3-1-14-33-23/h4-8,13,15-16,21,23H,1-3,9-12,14,17-18H2
InChIKeyBYYDBEQFKVFWFY-UHFFFAOYSA-N
XLogP3.97
TPSA46.94 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500463.55
LogP ≤ 53.97
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

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
2-[3-fluoro-4-(1-oxa-4,9-diazaspiro[5.5]undecan-9-yl)phenyl]-6-(oxolan-2-ylmethoxy)isoquinolin-1-one
CID 76640844
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
6-(cyclopropylmethoxy)-2-[4-(2,7-diazaspiro[4.4]nonan-2-yl)-3-fluorophenyl]isoquinolin-1-one
CID 68991253
2-[[1-[2-fluoro-4-[1-methylidene-6-[[(2R)-oxolan-2-yl]methoxy]isoquinolin-2-yl]phenyl]pyrrolidin-3-yl]amino]ethanol
CID 89335372
N-(3-fluoro-4-pyrrolidin-1-ylphenyl)-4-(oxolan-2-ylmethoxy)benzamide
CID 55890047
1-[2-fluoro-4-[2-(oxolan-2-yl)ethoxy]phenyl]piperazine
CID 65201976
1-[4-(chloromethyl)-2-fluorophenyl]-3-pyrrolidin-1-ylpyrrolidine
CID 63170129
5-oxo-1-[4-(oxolan-2-ylmethoxy)phenyl]pyrrolidine-3-carboxylic acid
CID 54792469
2-[(7-propan-2-ylnaphthalen-2-yl)oxymethyl]oxolane
CID 90144658

Frequently Asked Questions

What is the IUPAC name of 2-[4-[3-(azetidin-1-yl)pyrrolidin-1-yl]-3-fluorophenyl]-6-(oxolan-2-ylmethoxy)isoquinolin-1-one?
The IUPAC name of 2-[4-[3-(azetidin-1-yl)pyrrolidin-1-yl]-3-fluorophenyl]-6-(oxolan-2-ylmethoxy)isoquinolin-1-one (CID 68993309) is 2-[4-[3-(azetidin-1-yl)pyrrolidin-1-yl]-3-fluorophenyl]-6-(oxolan-2-ylmethoxy)isoquinolin-1-one.
What is the SMILES notation for 2-[4-[3-(azetidin-1-yl)pyrrolidin-1-yl]-3-fluorophenyl]-6-(oxolan-2-ylmethoxy)isoquinolin-1-one?
The canonical SMILES for 2-[4-[3-(azetidin-1-yl)pyrrolidin-1-yl]-3-fluorophenyl]-6-(oxolan-2-ylmethoxy)isoquinolin-1-one is O=c1c2ccc(OCC3CCCO3)cc2ccn1-c1ccc(N2CCC(N3CCC3)C2)c(F)c1.
What is the InChIKey of 2-[4-[3-(azetidin-1-yl)pyrrolidin-1-yl]-3-fluorophenyl]-6-(oxolan-2-ylmethoxy)isoquinolin-1-one?
The InChIKey is BYYDBEQFKVFWFY-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H30FN3O3/c28-25-16-20(4-7-26(25)30-12-9-21(17-30)29-10-2-11-29)31-13-8-19-15-22(5-6-24(19)27(31)32)34-18-23-3-1-14-33-23/h4-8,13,15-16,21,23H,1-3,9-12,14,17-18H2.
What are the key properties of 2-[4-[3-(azetidin-1-yl)pyrrolidin-1-yl]-3-fluorophenyl]-6-(oxolan-2-ylmethoxy)isoquinolin-1-one?
2-[4-[3-(azetidin-1-yl)pyrrolidin-1-yl]-3-fluorophenyl]-6-(oxolan-2-ylmethoxy)isoquinolin-1-one has a molecular weight of 463.55 g/mol, XLogP of 3.97, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[3-(azetidin-1-yl)pyrrolidin-1-yl]-3-fluorophenyl]-6-(oxolan-2-ylmethoxy)isoquinolin-1-one is sourced from PubChem (CID 68993309), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).