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

C18H19FN4O6 — CID 126639307

IUPAC1-[[(3S,4S)-3-ethyl-4-fluoro-5-oxopyrrolidin-2-yl]methoxy]-7-methoxy-4-nitroisoquinoline-6-carboxamide
SMILESCC[C@H]1C(COc2ncc([N+](=O)[O-])c3cc(C(N)=O)c(OC)cc23)NC(=O)[C@H]1F
InChIInChI=1S/C18H19FN4O6/c1-3-8-12(22-17(25)15(8)19)7-29-18-10-5-14(28-2)11(16(20)24)4-9(10)13(6-21-18)23(26)27/h4-6,8,12,15H,3,7H2,1-2H3,(H2,20,24)(H,22,25)/t8-,12?,15-/m0/s1
InChIKeyQNYNMELLWJOQOF-IGZXRFPBSA-N
MW406.37 g/mol
LogP1.49
Rot. Bonds7

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

1-[[(3S,4S)-3-ethyl-4-fluoro-5-oxopyrrolidin-2-yl]methoxy]-7-methoxy-4-nitroisoquinoline-6-carboxamide (PubChem CID 126639307) has the molecular formula C18H19FN4O6 and a molecular weight of 406.37 g/mol. Its IUPAC name is 1-[[(3S,4S)-3-ethyl-4-fluoro-5-oxopyrrolidin-2-yl]methoxy]-7-methoxy-4-nitroisoquinoline-6-carboxamide.

Molecular Properties

Compound Name1-[[(3S,4S)-3-ethyl-4-fluoro-5-oxopyrrolidin-2-yl]methoxy]-7-methoxy-4-nitroisoquinoline-6-carboxamide
PubChem CID126639307
Molecular FormulaC18H19FN4O6
Molecular Weight406.37 g/mol
Exact Mass406.13
IUPAC Name1-[[(3S,4S)-3-ethyl-4-fluoro-5-oxopyrrolidin-2-yl]methoxy]-7-methoxy-4-nitroisoquinoline-6-carboxamide
SMILESCC[C@H]1C(COc2ncc([N+](=O)[O-])c3cc(C(N)=O)c(OC)cc23)NC(=O)[C@H]1F
InChIInChI=1S/C18H19FN4O6/c1-3-8-12(22-17(25)15(8)19)7-29-18-10-5-14(28-2)11(16(20)24)4-9(10)13(6-21-18)23(26)27/h4-6,8,12,15H,3,7H2,1-2H3,(H2,20,24)(H,22,25)/t8-,12?,15-/m0/s1
InChIKeyQNYNMELLWJOQOF-IGZXRFPBSA-N
XLogP1.49
TPSA146.68 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500406.37
LogP ≤ 51.49
H-Bond Donors ≤ 52
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-carbonitrile
CID 126639719
1-[[(2S,3S,4S)-3-ethyl-4-fluoro-5-oxopyrrolidin-2-yl]methoxy]-7-methoxy-4-propan-2-ylisoquinoline-6-carboxamide
CID 138727748
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
1-[[(2S,3R,4R)-3-ethyl-4-fluoro-5-oxopyrrolidin-2-yl]methoxy]-7-methoxyisoquinoline-6-carboxamide
CID 118414556
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
1-[[(2S,3S,4S)-3-ethyl-4-fluoro-5-oxopyrrolidin-2-yl]methoxy]-7-methoxy-4-[2-(4-propan-2-ylcyclohexyl)ethynyl]isoquinoline-6-carboxamide;molecular hydrogen
CID 159546376
5-[[(2S,3S,4S)-3-ethyl-4-fluoro-5-oxopyrrolidin-2-yl]methoxy]-3-methoxy-1,6-naphthyridine-2-carboxamide
CID 126622174
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-[[(3S,4S)-3-ethyl-4-fluoro-5-oxopyrrolidin-2-yl]methylamino]-7-methoxyisoquinoline-6-carboxamide
CID 142580637
1-[[(2S,3R,4R)-4-amino-3-ethyl-5-oxopyrrolidin-2-yl]methoxy]-7-methoxyisoquinoline-6-carboxamide
CID 118414818
1-[[(2S,3S,4S)-3-ethyl-4-fluoro-5-oxopyrrolidin-2-yl]methoxy]-7-methoxy-N-methyl-4-(2-piperidin-4-ylethynyl)isoquinoline-6-carboxamide
CID 167418119
3-(2-butan-2-ylcyclobutyl)-1-[(3-ethyl-4-fluoro-5-oxopyrrolidin-2-yl)methoxy]-7-methoxyisoquinoline-6-carboxamide
CID 168958805

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-carboxamide?
The IUPAC name of 1-[[(3S,4S)-3-ethyl-4-fluoro-5-oxopyrrolidin-2-yl]methoxy]-7-methoxy-4-nitroisoquinoline-6-carboxamide (CID 126639307) is 1-[[(3S,4S)-3-ethyl-4-fluoro-5-oxopyrrolidin-2-yl]methoxy]-7-methoxy-4-nitroisoquinoline-6-carboxamide.
What is the SMILES notation for 1-[[(3S,4S)-3-ethyl-4-fluoro-5-oxopyrrolidin-2-yl]methoxy]-7-methoxy-4-nitroisoquinoline-6-carboxamide?
The canonical SMILES for 1-[[(3S,4S)-3-ethyl-4-fluoro-5-oxopyrrolidin-2-yl]methoxy]-7-methoxy-4-nitroisoquinoline-6-carboxamide is CC[C@H]1C(COc2ncc([N+](=O)[O-])c3cc(C(N)=O)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-carboxamide?
The InChIKey is QNYNMELLWJOQOF-IGZXRFPBSA-N. The full InChI is InChI=1S/C18H19FN4O6/c1-3-8-12(22-17(25)15(8)19)7-29-18-10-5-14(28-2)11(16(20)24)4-9(10)13(6-21-18)23(26)27/h4-6,8,12,15H,3,7H2,1-2H3,(H2,20,24)(H,22,25)/t8-,12?,15-/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-carboxamide?
1-[[(3S,4S)-3-ethyl-4-fluoro-5-oxopyrrolidin-2-yl]methoxy]-7-methoxy-4-nitroisoquinoline-6-carboxamide has a molecular weight of 406.37 g/mol, XLogP of 1.49, 7 rotatable bonds, 2 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-carboxamide is sourced from PubChem (CID 126639307), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).