1-[[(2S,4S)-4-ethyl-4-fluoro-5-oxopyrrolidin-2-yl]methoxy]-7-propan-2-yloxyisoquinoline-6-carboxamide

C20H24FN3O4 — CID 118414488

IUPAC1-[[(2S,4S)-4-ethyl-4-fluoro-5-oxopyrrolidin-2-yl]methoxy]-7-propan-2-yloxyisoquinoline-6-carboxamide
SMILESCC[C@]1(F)C[C@@H](COc2nccc3cc(C(N)=O)c(OC(C)C)cc23)NC1=O
InChIInChI=1S/C20H24FN3O4/c1-4-20(21)9-13(24-19(20)26)10-27-18-14-8-16(28-11(2)3)15(17(22)25)7-12(14)5-6-23-18/h5-8,11,13H,4,9-10H2,1-3H3,(H2,22,25)(H,24,26)/t13-,20-/m0/s1
InChIKeyPNIPCMCVTHCINC-RBZFPXEDSA-N
MW389.43 g/mol
LogP2.51
Rot. Bonds7

About 1-[[(2S,4S)-4-ethyl-4-fluoro-5-oxopyrrolidin-2-yl]methoxy]-7-propan-2-yloxyisoquinoline-6-carboxamide

1-[[(2S,4S)-4-ethyl-4-fluoro-5-oxopyrrolidin-2-yl]methoxy]-7-propan-2-yloxyisoquinoline-6-carboxamide (PubChem CID 118414488) has the molecular formula C20H24FN3O4 and a molecular weight of 389.43 g/mol. Its IUPAC name is 1-[[(2S,4S)-4-ethyl-4-fluoro-5-oxopyrrolidin-2-yl]methoxy]-7-propan-2-yloxyisoquinoline-6-carboxamide.

Molecular Properties

Compound Name1-[[(2S,4S)-4-ethyl-4-fluoro-5-oxopyrrolidin-2-yl]methoxy]-7-propan-2-yloxyisoquinoline-6-carboxamide
PubChem CID118414488
Molecular FormulaC20H24FN3O4
Molecular Weight389.43 g/mol
Exact Mass389.18
IUPAC Name1-[[(2S,4S)-4-ethyl-4-fluoro-5-oxopyrrolidin-2-yl]methoxy]-7-propan-2-yloxyisoquinoline-6-carboxamide
SMILESCC[C@]1(F)C[C@@H](COc2nccc3cc(C(N)=O)c(OC(C)C)cc23)NC1=O
InChIInChI=1S/C20H24FN3O4/c1-4-20(21)9-13(24-19(20)26)10-27-18-14-8-16(28-11(2)3)15(17(22)25)7-12(14)5-6-23-18/h5-8,11,13H,4,9-10H2,1-3H3,(H2,22,25)(H,24,26)/t13-,20-/m0/s1
InChIKeyPNIPCMCVTHCINC-RBZFPXEDSA-N
XLogP2.51
TPSA103.54 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500389.43
LogP ≤ 52.51
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-[[(2S,4S)-4-ethyl-4-fluoro-5-oxopyrrolidin-2-yl]methoxy]-7-propan-2-yloxyisoquinoline-6-carboxamide?
The IUPAC name of 1-[[(2S,4S)-4-ethyl-4-fluoro-5-oxopyrrolidin-2-yl]methoxy]-7-propan-2-yloxyisoquinoline-6-carboxamide (CID 118414488) is 1-[[(2S,4S)-4-ethyl-4-fluoro-5-oxopyrrolidin-2-yl]methoxy]-7-propan-2-yloxyisoquinoline-6-carboxamide.
What is the SMILES notation for 1-[[(2S,4S)-4-ethyl-4-fluoro-5-oxopyrrolidin-2-yl]methoxy]-7-propan-2-yloxyisoquinoline-6-carboxamide?
The canonical SMILES for 1-[[(2S,4S)-4-ethyl-4-fluoro-5-oxopyrrolidin-2-yl]methoxy]-7-propan-2-yloxyisoquinoline-6-carboxamide is CC[C@]1(F)C[C@@H](COc2nccc3cc(C(N)=O)c(OC(C)C)cc23)NC1=O.
What is the InChIKey of 1-[[(2S,4S)-4-ethyl-4-fluoro-5-oxopyrrolidin-2-yl]methoxy]-7-propan-2-yloxyisoquinoline-6-carboxamide?
The InChIKey is PNIPCMCVTHCINC-RBZFPXEDSA-N. The full InChI is InChI=1S/C20H24FN3O4/c1-4-20(21)9-13(24-19(20)26)10-27-18-14-8-16(28-11(2)3)15(17(22)25)7-12(14)5-6-23-18/h5-8,11,13H,4,9-10H2,1-3H3,(H2,22,25)(H,24,26)/t13-,20-/m0/s1.
What are the key properties of 1-[[(2S,4S)-4-ethyl-4-fluoro-5-oxopyrrolidin-2-yl]methoxy]-7-propan-2-yloxyisoquinoline-6-carboxamide?
1-[[(2S,4S)-4-ethyl-4-fluoro-5-oxopyrrolidin-2-yl]methoxy]-7-propan-2-yloxyisoquinoline-6-carboxamide has a molecular weight of 389.43 g/mol, XLogP of 2.51, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[(2S,4S)-4-ethyl-4-fluoro-5-oxopyrrolidin-2-yl]methoxy]-7-propan-2-yloxyisoquinoline-6-carboxamide is sourced from PubChem (CID 118414488), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).