1-[[(1S,2S,5R,6S)-6-fluoro-4-oxo-3-azabicyclo[3.1.0]hexan-2-yl]methoxy]-7-methoxyisoquinoline-6-carboxamide

C17H16FN3O4 — CID 118424430

IUPAC1-[[(1S,2S,5R,6S)-6-fluoro-4-oxo-3-azabicyclo[3.1.0]hexan-2-yl]methoxy]-7-methoxyisoquinoline-6-carboxamide
SMILESCOc1cc2c(OC[C@H]3NC(=O)[C@@H]4[C@@H](F)[C@@H]43)nccc2cc1C(N)=O
InChIInChI=1S/C17H16FN3O4/c1-24-11-5-8-7(4-9(11)15(19)22)2-3-20-17(8)25-6-10-12-13(14(12)18)16(23)21-10/h2-5,10,12-14H,6H2,1H3,(H2,19,22)(H,21,23)/t10-,12-,13+,14+/m1/s1
InChIKeyYCQBDXWYBMSWHV-ZZVYKPCYSA-N
MW345.33 g/mol
LogP0.80
Rot. Bonds5

About 1-[[(1S,2S,5R,6S)-6-fluoro-4-oxo-3-azabicyclo[3.1.0]hexan-2-yl]methoxy]-7-methoxyisoquinoline-6-carboxamide

1-[[(1S,2S,5R,6S)-6-fluoro-4-oxo-3-azabicyclo[3.1.0]hexan-2-yl]methoxy]-7-methoxyisoquinoline-6-carboxamide (PubChem CID 118424430) has the molecular formula C17H16FN3O4 and a molecular weight of 345.33 g/mol. Its IUPAC name is 1-[[(1S,2S,5R,6S)-6-fluoro-4-oxo-3-azabicyclo[3.1.0]hexan-2-yl]methoxy]-7-methoxyisoquinoline-6-carboxamide.

Molecular Properties

Compound Name1-[[(1S,2S,5R,6S)-6-fluoro-4-oxo-3-azabicyclo[3.1.0]hexan-2-yl]methoxy]-7-methoxyisoquinoline-6-carboxamide
PubChem CID118424430
Molecular FormulaC17H16FN3O4
Molecular Weight345.33 g/mol
Exact Mass345.11
IUPAC Name1-[[(1S,2S,5R,6S)-6-fluoro-4-oxo-3-azabicyclo[3.1.0]hexan-2-yl]methoxy]-7-methoxyisoquinoline-6-carboxamide
SMILESCOc1cc2c(OC[C@H]3NC(=O)[C@@H]4[C@@H](F)[C@@H]43)nccc2cc1C(N)=O
InChIInChI=1S/C17H16FN3O4/c1-24-11-5-8-7(4-9(11)15(19)22)2-3-20-17(8)25-6-10-12-13(14(12)18)16(23)21-10/h2-5,10,12-14H,6H2,1H3,(H2,19,22)(H,21,23)/t10-,12-,13+,14+/m1/s1
InChIKeyYCQBDXWYBMSWHV-ZZVYKPCYSA-N
XLogP0.80
TPSA103.54 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500345.33
LogP ≤ 50.80
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze 1-[[(1S,2S,5R,6S)-6-fluoro-4-oxo-3-azabicyclo[3.1.0]hexan-2-yl]methoxy]-7-methoxyisoquinoline-6-carboxamide with MolForge

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Related Compounds

7-methoxy-1-[[(1S,2S,5R)-6-methyl-4-oxo-3-azabicyclo[3.1.0]hexan-2-yl]methoxy]isoquinoline-6-carboxamide
CID 118414309
1-[[6-(difluoromethyl)-4-oxo-3-azabicyclo[3.1.0]hexan-2-yl]methoxy]-7-methoxyisoquinoline-6-carboxamide
CID 166972396
1-[[(1R,2S,5R,6R)-6-(2-fluoroethyl)-4-oxo-3-azabicyclo[3.1.0]hexan-2-yl]methoxy]-7-methoxyisoquinoline-6-carboxamide
CID 139462622
1-[[(2S,3S)-4-fluoro-3-methyl-5-oxopyrrolidin-2-yl]methoxy]-7-methoxyisoquinoline-6-carboxamide
CID 155582589
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
1-[[(2S,3R,4R)-3,4-dimethyl-5-oxopyrrolidin-2-yl]methoxy]-7-methoxyisoquinoline-6-carboxamide
CID 118414733
4-[(6-fluoro-4-oxo-3-azabicyclo[3.1.0]hexan-2-yl)methoxy]-6-methoxyquinoline-7-carboxamide
CID 144937053
7-methoxy-1-[[(2S,3S,4S)-4-methoxy-3-methyl-5-oxopyrrolidin-2-yl]methoxy]isoquinoline-6-carboxamide
CID 118414586
1-[[(2S,3S,4R)-3-cyclopropyl-4-fluoro-5-hydroxypyrrolidin-2-yl]methoxy]-7-methoxyisoquinoline-6-carboxamide
CID 151003431
1-[[(2S,3R,4R)-4-amino-3-ethyl-5-oxopyrrolidin-2-yl]methoxy]-7-methoxyisoquinoline-6-carboxamide
CID 118414818
1-[2-[6-(hydroxymethyl)-4-oxo-3-azabicyclo[3.1.0]hexan-2-yl]ethoxy]-7-methoxyisoquinoline-6-carboxamide
CID 134214185

Frequently Asked Questions

What is the IUPAC name of 1-[[(1S,2S,5R,6S)-6-fluoro-4-oxo-3-azabicyclo[3.1.0]hexan-2-yl]methoxy]-7-methoxyisoquinoline-6-carboxamide?
The IUPAC name of 1-[[(1S,2S,5R,6S)-6-fluoro-4-oxo-3-azabicyclo[3.1.0]hexan-2-yl]methoxy]-7-methoxyisoquinoline-6-carboxamide (CID 118424430) is 1-[[(1S,2S,5R,6S)-6-fluoro-4-oxo-3-azabicyclo[3.1.0]hexan-2-yl]methoxy]-7-methoxyisoquinoline-6-carboxamide.
What is the SMILES notation for 1-[[(1S,2S,5R,6S)-6-fluoro-4-oxo-3-azabicyclo[3.1.0]hexan-2-yl]methoxy]-7-methoxyisoquinoline-6-carboxamide?
The canonical SMILES for 1-[[(1S,2S,5R,6S)-6-fluoro-4-oxo-3-azabicyclo[3.1.0]hexan-2-yl]methoxy]-7-methoxyisoquinoline-6-carboxamide is COc1cc2c(OC[C@H]3NC(=O)[C@@H]4[C@@H](F)[C@@H]43)nccc2cc1C(N)=O.
What is the InChIKey of 1-[[(1S,2S,5R,6S)-6-fluoro-4-oxo-3-azabicyclo[3.1.0]hexan-2-yl]methoxy]-7-methoxyisoquinoline-6-carboxamide?
The InChIKey is YCQBDXWYBMSWHV-ZZVYKPCYSA-N. The full InChI is InChI=1S/C17H16FN3O4/c1-24-11-5-8-7(4-9(11)15(19)22)2-3-20-17(8)25-6-10-12-13(14(12)18)16(23)21-10/h2-5,10,12-14H,6H2,1H3,(H2,19,22)(H,21,23)/t10-,12-,13+,14+/m1/s1.
What are the key properties of 1-[[(1S,2S,5R,6S)-6-fluoro-4-oxo-3-azabicyclo[3.1.0]hexan-2-yl]methoxy]-7-methoxyisoquinoline-6-carboxamide?
1-[[(1S,2S,5R,6S)-6-fluoro-4-oxo-3-azabicyclo[3.1.0]hexan-2-yl]methoxy]-7-methoxyisoquinoline-6-carboxamide has a molecular weight of 345.33 g/mol, XLogP of 0.80, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[(1S,2S,5R,6S)-6-fluoro-4-oxo-3-azabicyclo[3.1.0]hexan-2-yl]methoxy]-7-methoxyisoquinoline-6-carboxamide is sourced from PubChem (CID 118424430), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).