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

C20H23F2N3O4 — CID 118414490

IUPAC1-[[(2S,3S)-3-ethyl-4,4-difluoro-5-oxopyrrolidin-2-yl]methoxy]-7-propan-2-yloxyisoquinoline-6-carboxamide
SMILESCC[C@H]1[C@@H](COc2nccc3cc(C(N)=O)c(OC(C)C)cc23)NC(=O)C1(F)F
InChIInChI=1S/C20H23F2N3O4/c1-4-14-15(25-19(27)20(14,21)22)9-28-18-12-8-16(29-10(2)3)13(17(23)26)7-11(12)5-6-24-18/h5-8,10,14-15H,4,9H2,1-3H3,(H2,23,26)(H,25,27)/t14-,15+/m0/s1
InChIKeyBVBOCJKRSRRBLS-LSDHHAIUSA-N
MW407.42 g/mol
LogP2.66
Rot. Bonds7

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

1-[[(2S,3S)-3-ethyl-4,4-difluoro-5-oxopyrrolidin-2-yl]methoxy]-7-propan-2-yloxyisoquinoline-6-carboxamide (PubChem CID 118414490) has the molecular formula C20H23F2N3O4 and a molecular weight of 407.42 g/mol. Its IUPAC name is 1-[[(2S,3S)-3-ethyl-4,4-difluoro-5-oxopyrrolidin-2-yl]methoxy]-7-propan-2-yloxyisoquinoline-6-carboxamide.

Molecular Properties

Compound Name1-[[(2S,3S)-3-ethyl-4,4-difluoro-5-oxopyrrolidin-2-yl]methoxy]-7-propan-2-yloxyisoquinoline-6-carboxamide
PubChem CID118414490
Molecular FormulaC20H23F2N3O4
Molecular Weight407.42 g/mol
Exact Mass407.17
IUPAC Name1-[[(2S,3S)-3-ethyl-4,4-difluoro-5-oxopyrrolidin-2-yl]methoxy]-7-propan-2-yloxyisoquinoline-6-carboxamide
SMILESCC[C@H]1[C@@H](COc2nccc3cc(C(N)=O)c(OC(C)C)cc23)NC(=O)C1(F)F
InChIInChI=1S/C20H23F2N3O4/c1-4-14-15(25-19(27)20(14,21)22)9-28-18-12-8-16(29-10(2)3)13(17(23)26)7-11(12)5-6-24-18/h5-8,10,14-15H,4,9H2,1-3H3,(H2,23,26)(H,25,27)/t14-,15+/m0/s1
InChIKeyBVBOCJKRSRRBLS-LSDHHAIUSA-N
XLogP2.66
TPSA103.54 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500407.42
LogP ≤ 52.66
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-[[(2S,3S)-3-ethyl-4,4-difluoro-5-oxopyrrolidin-2-yl]methoxy]-7-propan-2-yloxyisoquinoline-6-carboxamide?
The IUPAC name of 1-[[(2S,3S)-3-ethyl-4,4-difluoro-5-oxopyrrolidin-2-yl]methoxy]-7-propan-2-yloxyisoquinoline-6-carboxamide (CID 118414490) is 1-[[(2S,3S)-3-ethyl-4,4-difluoro-5-oxopyrrolidin-2-yl]methoxy]-7-propan-2-yloxyisoquinoline-6-carboxamide.
What is the SMILES notation for 1-[[(2S,3S)-3-ethyl-4,4-difluoro-5-oxopyrrolidin-2-yl]methoxy]-7-propan-2-yloxyisoquinoline-6-carboxamide?
The canonical SMILES for 1-[[(2S,3S)-3-ethyl-4,4-difluoro-5-oxopyrrolidin-2-yl]methoxy]-7-propan-2-yloxyisoquinoline-6-carboxamide is CC[C@H]1[C@@H](COc2nccc3cc(C(N)=O)c(OC(C)C)cc23)NC(=O)C1(F)F.
What is the InChIKey of 1-[[(2S,3S)-3-ethyl-4,4-difluoro-5-oxopyrrolidin-2-yl]methoxy]-7-propan-2-yloxyisoquinoline-6-carboxamide?
The InChIKey is BVBOCJKRSRRBLS-LSDHHAIUSA-N. The full InChI is InChI=1S/C20H23F2N3O4/c1-4-14-15(25-19(27)20(14,21)22)9-28-18-12-8-16(29-10(2)3)13(17(23)26)7-11(12)5-6-24-18/h5-8,10,14-15H,4,9H2,1-3H3,(H2,23,26)(H,25,27)/t14-,15+/m0/s1.
What are the key properties of 1-[[(2S,3S)-3-ethyl-4,4-difluoro-5-oxopyrrolidin-2-yl]methoxy]-7-propan-2-yloxyisoquinoline-6-carboxamide?
1-[[(2S,3S)-3-ethyl-4,4-difluoro-5-oxopyrrolidin-2-yl]methoxy]-7-propan-2-yloxyisoquinoline-6-carboxamide has a molecular weight of 407.42 g/mol, XLogP of 2.66, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[(2S,3S)-3-ethyl-4,4-difluoro-5-oxopyrrolidin-2-yl]methoxy]-7-propan-2-yloxyisoquinoline-6-carboxamide is sourced from PubChem (CID 118414490), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).