1-[[(2S,3S,4S)-3-ethyl-4-fluoro-5-oxopyrrolidin-2-yl]methoxy]-7-methoxy-4-propan-2-ylisoquinoline-6-carboxamide

C21H26FN3O4 — CID 138727748

IUPAC1-[[(2S,3S,4S)-3-ethyl-4-fluoro-5-oxopyrrolidin-2-yl]methoxy]-7-methoxy-4-propan-2-ylisoquinoline-6-carboxamide
SMILESCC[C@@H]1[C@H](F)C(=O)N[C@@H]1COc1ncc(C(C)C)c2cc(C(N)=O)c(OC)cc12
InChIInChI=1S/C21H26FN3O4/c1-5-11-16(25-20(27)18(11)22)9-29-21-13-7-17(28-4)14(19(23)26)6-12(13)15(8-24-21)10(2)3/h6-8,10-11,16,18H,5,9H2,1-4H3,(H2,23,26)(H,25,27)/t11-,16+,18-/m0/s1
InChIKeyIEMLWCPGRSMFRF-LSKLOWJMSA-N
MW403.45 g/mol
LogP2.71
Rot. Bonds7

About 1-[[(2S,3S,4S)-3-ethyl-4-fluoro-5-oxopyrrolidin-2-yl]methoxy]-7-methoxy-4-propan-2-ylisoquinoline-6-carboxamide

1-[[(2S,3S,4S)-3-ethyl-4-fluoro-5-oxopyrrolidin-2-yl]methoxy]-7-methoxy-4-propan-2-ylisoquinoline-6-carboxamide (PubChem CID 138727748) has the molecular formula C21H26FN3O4 and a molecular weight of 403.45 g/mol. Its IUPAC name is 1-[[(2S,3S,4S)-3-ethyl-4-fluoro-5-oxopyrrolidin-2-yl]methoxy]-7-methoxy-4-propan-2-ylisoquinoline-6-carboxamide.

Molecular Properties

Compound Name1-[[(2S,3S,4S)-3-ethyl-4-fluoro-5-oxopyrrolidin-2-yl]methoxy]-7-methoxy-4-propan-2-ylisoquinoline-6-carboxamide
PubChem CID138727748
Molecular FormulaC21H26FN3O4
Molecular Weight403.45 g/mol
Exact Mass403.19
IUPAC Name1-[[(2S,3S,4S)-3-ethyl-4-fluoro-5-oxopyrrolidin-2-yl]methoxy]-7-methoxy-4-propan-2-ylisoquinoline-6-carboxamide
SMILESCC[C@@H]1[C@H](F)C(=O)N[C@@H]1COc1ncc(C(C)C)c2cc(C(N)=O)c(OC)cc12
InChIInChI=1S/C21H26FN3O4/c1-5-11-16(25-20(27)18(11)22)9-29-21-13-7-17(28-4)14(19(23)26)6-12(13)15(8-24-21)10(2)3/h6-8,10-11,16,18H,5,9H2,1-4H3,(H2,23,26)(H,25,27)/t11-,16+,18-/m0/s1
InChIKeyIEMLWCPGRSMFRF-LSKLOWJMSA-N
XLogP2.71
TPSA103.54 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500403.45
LogP ≤ 52.71
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-[[(2S,3S,4S)-3-ethyl-4-fluoro-5-oxopyrrolidin-2-yl]methoxy]-7-methoxy-4-propan-2-ylisoquinoline-6-carboxamide?
The IUPAC name of 1-[[(2S,3S,4S)-3-ethyl-4-fluoro-5-oxopyrrolidin-2-yl]methoxy]-7-methoxy-4-propan-2-ylisoquinoline-6-carboxamide (CID 138727748) is 1-[[(2S,3S,4S)-3-ethyl-4-fluoro-5-oxopyrrolidin-2-yl]methoxy]-7-methoxy-4-propan-2-ylisoquinoline-6-carboxamide.
What is the SMILES notation for 1-[[(2S,3S,4S)-3-ethyl-4-fluoro-5-oxopyrrolidin-2-yl]methoxy]-7-methoxy-4-propan-2-ylisoquinoline-6-carboxamide?
The canonical SMILES for 1-[[(2S,3S,4S)-3-ethyl-4-fluoro-5-oxopyrrolidin-2-yl]methoxy]-7-methoxy-4-propan-2-ylisoquinoline-6-carboxamide is CC[C@@H]1[C@H](F)C(=O)N[C@@H]1COc1ncc(C(C)C)c2cc(C(N)=O)c(OC)cc12.
What is the InChIKey of 1-[[(2S,3S,4S)-3-ethyl-4-fluoro-5-oxopyrrolidin-2-yl]methoxy]-7-methoxy-4-propan-2-ylisoquinoline-6-carboxamide?
The InChIKey is IEMLWCPGRSMFRF-LSKLOWJMSA-N. The full InChI is InChI=1S/C21H26FN3O4/c1-5-11-16(25-20(27)18(11)22)9-29-21-13-7-17(28-4)14(19(23)26)6-12(13)15(8-24-21)10(2)3/h6-8,10-11,16,18H,5,9H2,1-4H3,(H2,23,26)(H,25,27)/t11-,16+,18-/m0/s1.
What are the key properties of 1-[[(2S,3S,4S)-3-ethyl-4-fluoro-5-oxopyrrolidin-2-yl]methoxy]-7-methoxy-4-propan-2-ylisoquinoline-6-carboxamide?
1-[[(2S,3S,4S)-3-ethyl-4-fluoro-5-oxopyrrolidin-2-yl]methoxy]-7-methoxy-4-propan-2-ylisoquinoline-6-carboxamide has a molecular weight of 403.45 g/mol, XLogP of 2.71, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[(2S,3S,4S)-3-ethyl-4-fluoro-5-oxopyrrolidin-2-yl]methoxy]-7-methoxy-4-propan-2-ylisoquinoline-6-carboxamide is sourced from PubChem (CID 138727748), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).