(3S,4S,5S)-4-ethyl-3-fluoro-5-[[6-isocyano-7-methoxy-4-(2-pyrimidin-5-ylethynyl)isoquinolin-1-yl]oxymethyl]pyrrolidin-2-one

C24H20FN5O3 — CID 164787217

IUPAC(3S,4S,5S)-4-ethyl-3-fluoro-5-[[6-isocyano-7-methoxy-4-(2-pyrimidin-5-ylethynyl)isoquinolin-1-yl]oxymethyl]pyrrolidin-2-one
SMILES[C-]#[N+]c1cc2c(C#Cc3cncnc3)cnc(OC[C@H]3NC(=O)[C@@H](F)[C@H]3CC)c2cc1OC
InChIInChI=1S/C24H20FN5O3/c1-4-16-20(30-23(31)22(16)25)12-33-24-18-8-21(32-3)19(26-2)7-17(18)15(11-29-24)6-5-14-9-27-13-28-10-14/h7-11,13,16,20,22H,4,12H2,1,3H3,(H,30,31)/t16-,20+,22-/m0/s1
InChIKeyOMYFXOUKTJXFQB-AQKFKSFVSA-N
MW445.45 g/mol
LogP3.23
Rot. Bonds5

About (3S,4S,5S)-4-ethyl-3-fluoro-5-[[6-isocyano-7-methoxy-4-(2-pyrimidin-5-ylethynyl)isoquinolin-1-yl]oxymethyl]pyrrolidin-2-one

(3S,4S,5S)-4-ethyl-3-fluoro-5-[[6-isocyano-7-methoxy-4-(2-pyrimidin-5-ylethynyl)isoquinolin-1-yl]oxymethyl]pyrrolidin-2-one (PubChem CID 164787217) has the molecular formula C24H20FN5O3 and a molecular weight of 445.45 g/mol. Its IUPAC name is (3S,4S,5S)-4-ethyl-3-fluoro-5-[[6-isocyano-7-methoxy-4-(2-pyrimidin-5-ylethynyl)isoquinolin-1-yl]oxymethyl]pyrrolidin-2-one.

Molecular Properties

Compound Name(3S,4S,5S)-4-ethyl-3-fluoro-5-[[6-isocyano-7-methoxy-4-(2-pyrimidin-5-ylethynyl)isoquinolin-1-yl]oxymethyl]pyrrolidin-2-one
PubChem CID164787217
Molecular FormulaC24H20FN5O3
Molecular Weight445.45 g/mol
Exact Mass445.16
IUPAC Name(3S,4S,5S)-4-ethyl-3-fluoro-5-[[6-isocyano-7-methoxy-4-(2-pyrimidin-5-ylethynyl)isoquinolin-1-yl]oxymethyl]pyrrolidin-2-one
SMILES[C-]#[N+]c1cc2c(C#Cc3cncnc3)cnc(OC[C@H]3NC(=O)[C@@H](F)[C@H]3CC)c2cc1OC
InChIInChI=1S/C24H20FN5O3/c1-4-16-20(30-23(31)22(16)25)12-33-24-18-8-21(32-3)19(26-2)7-17(18)15(11-29-24)6-5-14-9-27-13-28-10-14/h7-11,13,16,20,22H,4,12H2,1,3H3,(H,30,31)/t16-,20+,22-/m0/s1
InChIKeyOMYFXOUKTJXFQB-AQKFKSFVSA-N
XLogP3.23
TPSA90.59 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500445.45
LogP ≤ 53.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (3S,4S,5S)-4-ethyl-3-fluoro-5-[[6-isocyano-7-methoxy-4-(2-pyrimidin-5-ylethynyl)isoquinolin-1-yl]oxymethyl]pyrrolidin-2-one?
The IUPAC name of (3S,4S,5S)-4-ethyl-3-fluoro-5-[[6-isocyano-7-methoxy-4-(2-pyrimidin-5-ylethynyl)isoquinolin-1-yl]oxymethyl]pyrrolidin-2-one (CID 164787217) is (3S,4S,5S)-4-ethyl-3-fluoro-5-[[6-isocyano-7-methoxy-4-(2-pyrimidin-5-ylethynyl)isoquinolin-1-yl]oxymethyl]pyrrolidin-2-one.
What is the SMILES notation for (3S,4S,5S)-4-ethyl-3-fluoro-5-[[6-isocyano-7-methoxy-4-(2-pyrimidin-5-ylethynyl)isoquinolin-1-yl]oxymethyl]pyrrolidin-2-one?
The canonical SMILES for (3S,4S,5S)-4-ethyl-3-fluoro-5-[[6-isocyano-7-methoxy-4-(2-pyrimidin-5-ylethynyl)isoquinolin-1-yl]oxymethyl]pyrrolidin-2-one is [C-]#[N+]c1cc2c(C#Cc3cncnc3)cnc(OC[C@H]3NC(=O)[C@@H](F)[C@H]3CC)c2cc1OC.
What is the InChIKey of (3S,4S,5S)-4-ethyl-3-fluoro-5-[[6-isocyano-7-methoxy-4-(2-pyrimidin-5-ylethynyl)isoquinolin-1-yl]oxymethyl]pyrrolidin-2-one?
The InChIKey is OMYFXOUKTJXFQB-AQKFKSFVSA-N. The full InChI is InChI=1S/C24H20FN5O3/c1-4-16-20(30-23(31)22(16)25)12-33-24-18-8-21(32-3)19(26-2)7-17(18)15(11-29-24)6-5-14-9-27-13-28-10-14/h7-11,13,16,20,22H,4,12H2,1,3H3,(H,30,31)/t16-,20+,22-/m0/s1.
What are the key properties of (3S,4S,5S)-4-ethyl-3-fluoro-5-[[6-isocyano-7-methoxy-4-(2-pyrimidin-5-ylethynyl)isoquinolin-1-yl]oxymethyl]pyrrolidin-2-one?
(3S,4S,5S)-4-ethyl-3-fluoro-5-[[6-isocyano-7-methoxy-4-(2-pyrimidin-5-ylethynyl)isoquinolin-1-yl]oxymethyl]pyrrolidin-2-one has a molecular weight of 445.45 g/mol, XLogP of 3.23, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,4S,5S)-4-ethyl-3-fluoro-5-[[6-isocyano-7-methoxy-4-(2-pyrimidin-5-ylethynyl)isoquinolin-1-yl]oxymethyl]pyrrolidin-2-one is sourced from PubChem (CID 164787217), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).