1-[5-[(2S,3S)-3-ethyl-4-fluoro-5-oxopyrrolidin-2-yl]-1,3-oxazol-2-yl]-4-ethynyl-7-methoxyisoquinoline-6-carboxamide

C22H19FN4O4 — CID 155455504

IUPAC1-[5-[(2S,3S)-3-ethyl-4-fluoro-5-oxopyrrolidin-2-yl]-1,3-oxazol-2-yl]-4-ethynyl-7-methoxyisoquinoline-6-carboxamide
SMILESC#Cc1cnc(-c2ncc([C@H]3NC(=O)C(F)[C@H]3CC)o2)c2cc(OC)c(C(N)=O)cc12
InChIInChI=1S/C22H19FN4O4/c1-4-10-8-25-19(13-7-15(30-3)14(20(24)28)6-12(10)13)22-26-9-16(31-22)18-11(5-2)17(23)21(29)27-18/h1,6-9,11,17-18H,5H2,2-3H3,(H2,24,28)(H,27,29)/t11-,17?,18+/m1/s1
InChIKeyMFMKYAADYJPPIB-KIWCBCSCSA-N
MW422.42 g/mol
LogP2.51
Rot. Bonds5

About 1-[5-[(2S,3S)-3-ethyl-4-fluoro-5-oxopyrrolidin-2-yl]-1,3-oxazol-2-yl]-4-ethynyl-7-methoxyisoquinoline-6-carboxamide

1-[5-[(2S,3S)-3-ethyl-4-fluoro-5-oxopyrrolidin-2-yl]-1,3-oxazol-2-yl]-4-ethynyl-7-methoxyisoquinoline-6-carboxamide (PubChem CID 155455504) has the molecular formula C22H19FN4O4 and a molecular weight of 422.42 g/mol. Its IUPAC name is 1-[5-[(2S,3S)-3-ethyl-4-fluoro-5-oxopyrrolidin-2-yl]-1,3-oxazol-2-yl]-4-ethynyl-7-methoxyisoquinoline-6-carboxamide.

Molecular Properties

Compound Name1-[5-[(2S,3S)-3-ethyl-4-fluoro-5-oxopyrrolidin-2-yl]-1,3-oxazol-2-yl]-4-ethynyl-7-methoxyisoquinoline-6-carboxamide
PubChem CID155455504
Molecular FormulaC22H19FN4O4
Molecular Weight422.42 g/mol
Exact Mass422.14
IUPAC Name1-[5-[(2S,3S)-3-ethyl-4-fluoro-5-oxopyrrolidin-2-yl]-1,3-oxazol-2-yl]-4-ethynyl-7-methoxyisoquinoline-6-carboxamide
SMILESC#Cc1cnc(-c2ncc([C@H]3NC(=O)C(F)[C@H]3CC)o2)c2cc(OC)c(C(N)=O)cc12
InChIInChI=1S/C22H19FN4O4/c1-4-10-8-25-19(13-7-15(30-3)14(20(24)28)6-12(10)13)22-26-9-16(31-22)18-11(5-2)17(23)21(29)27-18/h1,6-9,11,17-18H,5H2,2-3H3,(H2,24,28)(H,27,29)/t11-,17?,18+/m1/s1
InChIKeyMFMKYAADYJPPIB-KIWCBCSCSA-N
XLogP2.51
TPSA120.34 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500422.42
LogP ≤ 52.51
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze 1-[5-[(2S,3S)-3-ethyl-4-fluoro-5-oxopyrrolidin-2-yl]-1,3-oxazol-2-yl]-4-ethynyl-7-methoxyisoquinoline-6-carboxamide 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 1-[5-[(2S,3S)-3-ethyl-4-fluoro-5-oxopyrrolidin-2-yl]-1,3-oxazol-2-yl]-4-ethynyl-7-methoxyisoquinoline-6-carboxamide?
The IUPAC name of 1-[5-[(2S,3S)-3-ethyl-4-fluoro-5-oxopyrrolidin-2-yl]-1,3-oxazol-2-yl]-4-ethynyl-7-methoxyisoquinoline-6-carboxamide (CID 155455504) is 1-[5-[(2S,3S)-3-ethyl-4-fluoro-5-oxopyrrolidin-2-yl]-1,3-oxazol-2-yl]-4-ethynyl-7-methoxyisoquinoline-6-carboxamide.
What is the SMILES notation for 1-[5-[(2S,3S)-3-ethyl-4-fluoro-5-oxopyrrolidin-2-yl]-1,3-oxazol-2-yl]-4-ethynyl-7-methoxyisoquinoline-6-carboxamide?
The canonical SMILES for 1-[5-[(2S,3S)-3-ethyl-4-fluoro-5-oxopyrrolidin-2-yl]-1,3-oxazol-2-yl]-4-ethynyl-7-methoxyisoquinoline-6-carboxamide is C#Cc1cnc(-c2ncc([C@H]3NC(=O)C(F)[C@H]3CC)o2)c2cc(OC)c(C(N)=O)cc12.
What is the InChIKey of 1-[5-[(2S,3S)-3-ethyl-4-fluoro-5-oxopyrrolidin-2-yl]-1,3-oxazol-2-yl]-4-ethynyl-7-methoxyisoquinoline-6-carboxamide?
The InChIKey is MFMKYAADYJPPIB-KIWCBCSCSA-N. The full InChI is InChI=1S/C22H19FN4O4/c1-4-10-8-25-19(13-7-15(30-3)14(20(24)28)6-12(10)13)22-26-9-16(31-22)18-11(5-2)17(23)21(29)27-18/h1,6-9,11,17-18H,5H2,2-3H3,(H2,24,28)(H,27,29)/t11-,17?,18+/m1/s1.
What are the key properties of 1-[5-[(2S,3S)-3-ethyl-4-fluoro-5-oxopyrrolidin-2-yl]-1,3-oxazol-2-yl]-4-ethynyl-7-methoxyisoquinoline-6-carboxamide?
1-[5-[(2S,3S)-3-ethyl-4-fluoro-5-oxopyrrolidin-2-yl]-1,3-oxazol-2-yl]-4-ethynyl-7-methoxyisoquinoline-6-carboxamide has a molecular weight of 422.42 g/mol, XLogP of 2.51, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[5-[(2S,3S)-3-ethyl-4-fluoro-5-oxopyrrolidin-2-yl]-1,3-oxazol-2-yl]-4-ethynyl-7-methoxyisoquinoline-6-carboxamide is sourced from PubChem (CID 155455504), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).