1-[2-[(1R,2R,5S)-5-fluoro-4-oxo-3-azabicyclo[3.2.0]heptan-2-yl]ethoxy]-7-methoxyisoquinoline-6-carboxamide

C19H20FN3O4 — CID 134214227

IUPAC1-[2-[(1R,2R,5S)-5-fluoro-4-oxo-3-azabicyclo[3.2.0]heptan-2-yl]ethoxy]-7-methoxyisoquinoline-6-carboxamide
SMILESCOc1cc2c(OCC[C@H]3NC(=O)[C@]4(F)CC[C@H]34)nccc2cc1C(N)=O
InChIInChI=1S/C19H20FN3O4/c1-26-15-9-11-10(8-12(15)16(21)24)3-6-22-17(11)27-7-4-14-13-2-5-19(13,20)18(25)23-14/h3,6,8-9,13-14H,2,4-5,7H2,1H3,(H2,21,24)(H,23,25)/t13-,14-,19+/m1/s1
InChIKeyALRYZVQXTNOFJW-LPMFXHHGSA-N
MW373.38 g/mol
LogP1.73
Rot. Bonds6

About 1-[2-[(1R,2R,5S)-5-fluoro-4-oxo-3-azabicyclo[3.2.0]heptan-2-yl]ethoxy]-7-methoxyisoquinoline-6-carboxamide

1-[2-[(1R,2R,5S)-5-fluoro-4-oxo-3-azabicyclo[3.2.0]heptan-2-yl]ethoxy]-7-methoxyisoquinoline-6-carboxamide (PubChem CID 134214227) has the molecular formula C19H20FN3O4 and a molecular weight of 373.38 g/mol. Its IUPAC name is 1-[2-[(1R,2R,5S)-5-fluoro-4-oxo-3-azabicyclo[3.2.0]heptan-2-yl]ethoxy]-7-methoxyisoquinoline-6-carboxamide.

Molecular Properties

Compound Name1-[2-[(1R,2R,5S)-5-fluoro-4-oxo-3-azabicyclo[3.2.0]heptan-2-yl]ethoxy]-7-methoxyisoquinoline-6-carboxamide
PubChem CID134214227
Molecular FormulaC19H20FN3O4
Molecular Weight373.38 g/mol
Exact Mass373.14
IUPAC Name1-[2-[(1R,2R,5S)-5-fluoro-4-oxo-3-azabicyclo[3.2.0]heptan-2-yl]ethoxy]-7-methoxyisoquinoline-6-carboxamide
SMILESCOc1cc2c(OCC[C@H]3NC(=O)[C@]4(F)CC[C@H]34)nccc2cc1C(N)=O
InChIInChI=1S/C19H20FN3O4/c1-26-15-9-11-10(8-12(15)16(21)24)3-6-22-17(11)27-7-4-14-13-2-5-19(13,20)18(25)23-14/h3,6,8-9,13-14H,2,4-5,7H2,1H3,(H2,21,24)(H,23,25)/t13-,14-,19+/m1/s1
InChIKeyALRYZVQXTNOFJW-LPMFXHHGSA-N
XLogP1.73
TPSA103.54 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500373.38
LogP ≤ 51.73
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-[2-[(1R,2R,5S)-5-fluoro-4-oxo-3-azabicyclo[3.2.0]heptan-2-yl]ethoxy]-7-methoxyisoquinoline-6-carboxamide?
The IUPAC name of 1-[2-[(1R,2R,5S)-5-fluoro-4-oxo-3-azabicyclo[3.2.0]heptan-2-yl]ethoxy]-7-methoxyisoquinoline-6-carboxamide (CID 134214227) is 1-[2-[(1R,2R,5S)-5-fluoro-4-oxo-3-azabicyclo[3.2.0]heptan-2-yl]ethoxy]-7-methoxyisoquinoline-6-carboxamide.
What is the SMILES notation for 1-[2-[(1R,2R,5S)-5-fluoro-4-oxo-3-azabicyclo[3.2.0]heptan-2-yl]ethoxy]-7-methoxyisoquinoline-6-carboxamide?
The canonical SMILES for 1-[2-[(1R,2R,5S)-5-fluoro-4-oxo-3-azabicyclo[3.2.0]heptan-2-yl]ethoxy]-7-methoxyisoquinoline-6-carboxamide is COc1cc2c(OCC[C@H]3NC(=O)[C@]4(F)CC[C@H]34)nccc2cc1C(N)=O.
What is the InChIKey of 1-[2-[(1R,2R,5S)-5-fluoro-4-oxo-3-azabicyclo[3.2.0]heptan-2-yl]ethoxy]-7-methoxyisoquinoline-6-carboxamide?
The InChIKey is ALRYZVQXTNOFJW-LPMFXHHGSA-N. The full InChI is InChI=1S/C19H20FN3O4/c1-26-15-9-11-10(8-12(15)16(21)24)3-6-22-17(11)27-7-4-14-13-2-5-19(13,20)18(25)23-14/h3,6,8-9,13-14H,2,4-5,7H2,1H3,(H2,21,24)(H,23,25)/t13-,14-,19+/m1/s1.
What are the key properties of 1-[2-[(1R,2R,5S)-5-fluoro-4-oxo-3-azabicyclo[3.2.0]heptan-2-yl]ethoxy]-7-methoxyisoquinoline-6-carboxamide?
1-[2-[(1R,2R,5S)-5-fluoro-4-oxo-3-azabicyclo[3.2.0]heptan-2-yl]ethoxy]-7-methoxyisoquinoline-6-carboxamide has a molecular weight of 373.38 g/mol, XLogP of 1.73, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-[(1R,2R,5S)-5-fluoro-4-oxo-3-azabicyclo[3.2.0]heptan-2-yl]ethoxy]-7-methoxyisoquinoline-6-carboxamide is sourced from PubChem (CID 134214227), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).