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

C25H21FN4O3 — CID 164787200

IUPAC(3S,4S,5S)-4-ethyl-3-fluoro-5-[[6-isocyano-7-methoxy-4-(2-pyridin-3-ylethynyl)isoquinolin-1-yl]oxymethyl]pyrrolidin-2-one
SMILES[C-]#[N+]c1cc2c(C#Cc3cccnc3)cnc(OC[C@H]3NC(=O)[C@@H](F)[C@H]3CC)c2cc1OC
InChIInChI=1S/C25H21FN4O3/c1-4-17-21(30-24(31)23(17)26)14-33-25-19-11-22(32-3)20(27-2)10-18(19)16(13-29-25)8-7-15-6-5-9-28-12-15/h5-6,9-13,17,21,23H,4,14H2,1,3H3,(H,30,31)/t17-,21+,23-/m0/s1
InChIKeyLQNIGQUEGFMPBW-LXBDKUERSA-N
MW444.47 g/mol
LogP3.83
Rot. Bonds5

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

(3S,4S,5S)-4-ethyl-3-fluoro-5-[[6-isocyano-7-methoxy-4-(2-pyridin-3-ylethynyl)isoquinolin-1-yl]oxymethyl]pyrrolidin-2-one (PubChem CID 164787200) has the molecular formula C25H21FN4O3 and a molecular weight of 444.47 g/mol. Its IUPAC name is (3S,4S,5S)-4-ethyl-3-fluoro-5-[[6-isocyano-7-methoxy-4-(2-pyridin-3-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-pyridin-3-ylethynyl)isoquinolin-1-yl]oxymethyl]pyrrolidin-2-one
PubChem CID164787200
Molecular FormulaC25H21FN4O3
Molecular Weight444.47 g/mol
Exact Mass444.16
IUPAC Name(3S,4S,5S)-4-ethyl-3-fluoro-5-[[6-isocyano-7-methoxy-4-(2-pyridin-3-ylethynyl)isoquinolin-1-yl]oxymethyl]pyrrolidin-2-one
SMILES[C-]#[N+]c1cc2c(C#Cc3cccnc3)cnc(OC[C@H]3NC(=O)[C@@H](F)[C@H]3CC)c2cc1OC
InChIInChI=1S/C25H21FN4O3/c1-4-17-21(30-24(31)23(17)26)14-33-25-19-11-22(32-3)20(27-2)10-18(19)16(13-29-25)8-7-15-6-5-9-28-12-15/h5-6,9-13,17,21,23H,4,14H2,1,3H3,(H,30,31)/t17-,21+,23-/m0/s1
InChIKeyLQNIGQUEGFMPBW-LXBDKUERSA-N
XLogP3.83
TPSA77.70 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500444.47
LogP ≤ 53.83
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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

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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-pyridin-3-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-pyridin-3-ylethynyl)isoquinolin-1-yl]oxymethyl]pyrrolidin-2-one (CID 164787200) is (3S,4S,5S)-4-ethyl-3-fluoro-5-[[6-isocyano-7-methoxy-4-(2-pyridin-3-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-pyridin-3-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-pyridin-3-ylethynyl)isoquinolin-1-yl]oxymethyl]pyrrolidin-2-one is [C-]#[N+]c1cc2c(C#Cc3cccnc3)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-pyridin-3-ylethynyl)isoquinolin-1-yl]oxymethyl]pyrrolidin-2-one?
The InChIKey is LQNIGQUEGFMPBW-LXBDKUERSA-N. The full InChI is InChI=1S/C25H21FN4O3/c1-4-17-21(30-24(31)23(17)26)14-33-25-19-11-22(32-3)20(27-2)10-18(19)16(13-29-25)8-7-15-6-5-9-28-12-15/h5-6,9-13,17,21,23H,4,14H2,1,3H3,(H,30,31)/t17-,21+,23-/m0/s1.
What are the key properties of (3S,4S,5S)-4-ethyl-3-fluoro-5-[[6-isocyano-7-methoxy-4-(2-pyridin-3-ylethynyl)isoquinolin-1-yl]oxymethyl]pyrrolidin-2-one?
(3S,4S,5S)-4-ethyl-3-fluoro-5-[[6-isocyano-7-methoxy-4-(2-pyridin-3-ylethynyl)isoquinolin-1-yl]oxymethyl]pyrrolidin-2-one has a molecular weight of 444.47 g/mol, XLogP of 3.83, 5 rotatable bonds, 1 hydrogen bond donors, and 5 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-pyridin-3-ylethynyl)isoquinolin-1-yl]oxymethyl]pyrrolidin-2-one is sourced from PubChem (CID 164787200), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).