1-[[(3S,4S)-3-ethyl-4-fluoro-5-oxopyrrolidin-2-yl]methoxy]-7-methoxy-4-nitroisoquinoline-6-carbonitrile

C18H17FN4O5 — CID 126639719

IUPAC1-[[(3S,4S)-3-ethyl-4-fluoro-5-oxopyrrolidin-2-yl]methoxy]-7-methoxy-4-nitroisoquinoline-6-carbonitrile
SMILESCC[C@H]1C(COc2ncc([N+](=O)[O-])c3cc(C#N)c(OC)cc23)NC(=O)[C@H]1F
InChIInChI=1S/C18H17FN4O5/c1-3-10-13(22-17(24)16(10)19)8-28-18-12-5-15(27-2)9(6-20)4-11(12)14(7-21-18)23(25)26/h4-5,7,10,13,16H,3,8H2,1-2H3,(H,22,24)/t10-,13?,16-/m0/s1
InChIKeyLWACSVIJJXHFDX-HZUTZYCKSA-N
MW388.36 g/mol
LogP2.26
Rot. Bonds6

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

1-[[(3S,4S)-3-ethyl-4-fluoro-5-oxopyrrolidin-2-yl]methoxy]-7-methoxy-4-nitroisoquinoline-6-carbonitrile (PubChem CID 126639719) has the molecular formula C18H17FN4O5 and a molecular weight of 388.36 g/mol. Its IUPAC name is 1-[[(3S,4S)-3-ethyl-4-fluoro-5-oxopyrrolidin-2-yl]methoxy]-7-methoxy-4-nitroisoquinoline-6-carbonitrile.

Molecular Properties

Compound Name1-[[(3S,4S)-3-ethyl-4-fluoro-5-oxopyrrolidin-2-yl]methoxy]-7-methoxy-4-nitroisoquinoline-6-carbonitrile
PubChem CID126639719
Molecular FormulaC18H17FN4O5
Molecular Weight388.36 g/mol
Exact Mass388.12
IUPAC Name1-[[(3S,4S)-3-ethyl-4-fluoro-5-oxopyrrolidin-2-yl]methoxy]-7-methoxy-4-nitroisoquinoline-6-carbonitrile
SMILESCC[C@H]1C(COc2ncc([N+](=O)[O-])c3cc(C#N)c(OC)cc23)NC(=O)[C@H]1F
InChIInChI=1S/C18H17FN4O5/c1-3-10-13(22-17(24)16(10)19)8-28-18-12-5-15(27-2)9(6-20)4-11(12)14(7-21-18)23(25)26/h4-5,7,10,13,16H,3,8H2,1-2H3,(H,22,24)/t10-,13?,16-/m0/s1
InChIKeyLWACSVIJJXHFDX-HZUTZYCKSA-N
XLogP2.26
TPSA127.38 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500388.36
LogP ≤ 52.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

1-[[(3S,4S)-3-ethyl-4-fluoro-5-oxopyrrolidin-2-yl]methoxy]-7-methoxy-4-nitroisoquinoline-6-carboxamide
CID 126639307
1-[[(2S,3S,4S)-3-ethyl-4-fluoro-5-oxopyrrolidin-2-yl]methoxy]-7-methoxy-4-(2-pyrimidin-5-ylethynyl)isoquinoline-6-carbonitrile
CID 164787202
1-[2-[(2R,3S,4S)-3-ethyl-4-fluoro-5-oxopyrrolidin-2-yl]ethoxy]-7-methoxy-4-(2-pyrimidin-5-ylethynyl)isoquinoline-6-carbonitrile
CID 167095407
(3S,4S,5S)-4-ethyl-3-fluoro-5-[[6-isocyano-7-methoxy-4-(2-pyrimidin-5-ylethynyl)isoquinolin-1-yl]oxymethyl]pyrrolidin-2-one
CID 164787217
tert-butyl 3-[6-cyano-1-[2-[(2R,3S,4S)-3-ethyl-4-fluoro-5-oxopyrrolidin-2-yl]ethoxy]-7-methoxyisoquinolin-4-yl]prop-2-ynoate
CID 167095393
(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
4-(3-amino-3-methylbut-1-ynyl)-1-[[(2S,3S,4S)-3-ethyl-4-fluoro-5-oxopyrrolidin-2-yl]methoxy]-7-methoxyisoquinoline-6-carboxamide
CID 164787263
8-[[(3S,4S)-3-ethyl-4-fluoro-5-oxopyrrolidin-2-yl]methoxy]-2-methoxy-1,7-naphthyridine-3-carbonitrile
CID 139386226
1-[[(2S,3S,4S)-3-ethyl-4-fluoro-5-oxopyrrolidin-2-yl]methoxy]-7-methoxy-4-(2-pyrazin-2-ylethynyl)isoquinoline-6-carboxamide
CID 164787256
4-bromo-1-[[(2S,3R)-3-ethyl-5-oxopyrrolidin-2-yl]methoxy]-7-methoxyisoquinoline-6-carbonitrile
CID 146599023
1-[[(2S,3S,4S)-3-ethyl-4-fluoro-5-oxopyrrolidin-2-yl]methoxy]-7-methoxyisoquinoline-6-carboxamide
CID 118414016
1-[[(2S,3R,4R)-3-ethyl-4-fluoro-5-oxopyrrolidin-2-yl]methoxy]-7-methoxyisoquinoline-6-carboxamide
CID 118414556

Frequently Asked Questions

What is the IUPAC name of 1-[[(3S,4S)-3-ethyl-4-fluoro-5-oxopyrrolidin-2-yl]methoxy]-7-methoxy-4-nitroisoquinoline-6-carbonitrile?
The IUPAC name of 1-[[(3S,4S)-3-ethyl-4-fluoro-5-oxopyrrolidin-2-yl]methoxy]-7-methoxy-4-nitroisoquinoline-6-carbonitrile (CID 126639719) is 1-[[(3S,4S)-3-ethyl-4-fluoro-5-oxopyrrolidin-2-yl]methoxy]-7-methoxy-4-nitroisoquinoline-6-carbonitrile.
What is the SMILES notation for 1-[[(3S,4S)-3-ethyl-4-fluoro-5-oxopyrrolidin-2-yl]methoxy]-7-methoxy-4-nitroisoquinoline-6-carbonitrile?
The canonical SMILES for 1-[[(3S,4S)-3-ethyl-4-fluoro-5-oxopyrrolidin-2-yl]methoxy]-7-methoxy-4-nitroisoquinoline-6-carbonitrile is CC[C@H]1C(COc2ncc([N+](=O)[O-])c3cc(C#N)c(OC)cc23)NC(=O)[C@H]1F.
What is the InChIKey of 1-[[(3S,4S)-3-ethyl-4-fluoro-5-oxopyrrolidin-2-yl]methoxy]-7-methoxy-4-nitroisoquinoline-6-carbonitrile?
The InChIKey is LWACSVIJJXHFDX-HZUTZYCKSA-N. The full InChI is InChI=1S/C18H17FN4O5/c1-3-10-13(22-17(24)16(10)19)8-28-18-12-5-15(27-2)9(6-20)4-11(12)14(7-21-18)23(25)26/h4-5,7,10,13,16H,3,8H2,1-2H3,(H,22,24)/t10-,13?,16-/m0/s1.
What are the key properties of 1-[[(3S,4S)-3-ethyl-4-fluoro-5-oxopyrrolidin-2-yl]methoxy]-7-methoxy-4-nitroisoquinoline-6-carbonitrile?
1-[[(3S,4S)-3-ethyl-4-fluoro-5-oxopyrrolidin-2-yl]methoxy]-7-methoxy-4-nitroisoquinoline-6-carbonitrile has a molecular weight of 388.36 g/mol, XLogP of 2.26, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[(3S,4S)-3-ethyl-4-fluoro-5-oxopyrrolidin-2-yl]methoxy]-7-methoxy-4-nitroisoquinoline-6-carbonitrile is sourced from PubChem (CID 126639719), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).