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

C18H18FN3O4 — CID 118424424

IUPAC1-[[(1R,2S,5S,6S)-5-fluoro-6-methyl-4-oxo-3-azabicyclo[3.1.0]hexan-2-yl]methoxy]-7-methoxyisoquinoline-6-carboxamide
SMILESCOc1cc2c(OC[C@H]3NC(=O)[C@@]4(F)[C@@H]3[C@@H]4C)nccc2cc1C(N)=O
InChIInChI=1S/C18H18FN3O4/c1-8-14-12(22-17(24)18(8,14)19)7-26-16-10-6-13(25-2)11(15(20)23)5-9(10)3-4-21-16/h3-6,8,12,14H,7H2,1-2H3,(H2,20,23)(H,22,24)/t8-,12+,14+,18-/m0/s1
InChIKeyTXXWLJLVRXFEGV-JJPNKOBSSA-N
MW359.36 g/mol
LogP1.19
Rot. Bonds5

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

1-[[(1R,2S,5S,6S)-5-fluoro-6-methyl-4-oxo-3-azabicyclo[3.1.0]hexan-2-yl]methoxy]-7-methoxyisoquinoline-6-carboxamide (PubChem CID 118424424) has the molecular formula C18H18FN3O4 and a molecular weight of 359.36 g/mol. Its IUPAC name is 1-[[(1R,2S,5S,6S)-5-fluoro-6-methyl-4-oxo-3-azabicyclo[3.1.0]hexan-2-yl]methoxy]-7-methoxyisoquinoline-6-carboxamide.

Molecular Properties

Compound Name1-[[(1R,2S,5S,6S)-5-fluoro-6-methyl-4-oxo-3-azabicyclo[3.1.0]hexan-2-yl]methoxy]-7-methoxyisoquinoline-6-carboxamide
PubChem CID118424424
Molecular FormulaC18H18FN3O4
Molecular Weight359.36 g/mol
Exact Mass359.13
IUPAC Name1-[[(1R,2S,5S,6S)-5-fluoro-6-methyl-4-oxo-3-azabicyclo[3.1.0]hexan-2-yl]methoxy]-7-methoxyisoquinoline-6-carboxamide
SMILESCOc1cc2c(OC[C@H]3NC(=O)[C@@]4(F)[C@@H]3[C@@H]4C)nccc2cc1C(N)=O
InChIInChI=1S/C18H18FN3O4/c1-8-14-12(22-17(24)18(8,14)19)7-26-16-10-6-13(25-2)11(15(20)23)5-9(10)3-4-21-16/h3-6,8,12,14H,7H2,1-2H3,(H2,20,23)(H,22,24)/t8-,12+,14+,18-/m0/s1
InChIKeyTXXWLJLVRXFEGV-JJPNKOBSSA-N
XLogP1.19
TPSA103.54 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500359.36
LogP ≤ 51.19
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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

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Frequently Asked Questions

What is the IUPAC name of 1-[[(1R,2S,5S,6S)-5-fluoro-6-methyl-4-oxo-3-azabicyclo[3.1.0]hexan-2-yl]methoxy]-7-methoxyisoquinoline-6-carboxamide?
The IUPAC name of 1-[[(1R,2S,5S,6S)-5-fluoro-6-methyl-4-oxo-3-azabicyclo[3.1.0]hexan-2-yl]methoxy]-7-methoxyisoquinoline-6-carboxamide (CID 118424424) is 1-[[(1R,2S,5S,6S)-5-fluoro-6-methyl-4-oxo-3-azabicyclo[3.1.0]hexan-2-yl]methoxy]-7-methoxyisoquinoline-6-carboxamide.
What is the SMILES notation for 1-[[(1R,2S,5S,6S)-5-fluoro-6-methyl-4-oxo-3-azabicyclo[3.1.0]hexan-2-yl]methoxy]-7-methoxyisoquinoline-6-carboxamide?
The canonical SMILES for 1-[[(1R,2S,5S,6S)-5-fluoro-6-methyl-4-oxo-3-azabicyclo[3.1.0]hexan-2-yl]methoxy]-7-methoxyisoquinoline-6-carboxamide is COc1cc2c(OC[C@H]3NC(=O)[C@@]4(F)[C@@H]3[C@@H]4C)nccc2cc1C(N)=O.
What is the InChIKey of 1-[[(1R,2S,5S,6S)-5-fluoro-6-methyl-4-oxo-3-azabicyclo[3.1.0]hexan-2-yl]methoxy]-7-methoxyisoquinoline-6-carboxamide?
The InChIKey is TXXWLJLVRXFEGV-JJPNKOBSSA-N. The full InChI is InChI=1S/C18H18FN3O4/c1-8-14-12(22-17(24)18(8,14)19)7-26-16-10-6-13(25-2)11(15(20)23)5-9(10)3-4-21-16/h3-6,8,12,14H,7H2,1-2H3,(H2,20,23)(H,22,24)/t8-,12+,14+,18-/m0/s1.
What are the key properties of 1-[[(1R,2S,5S,6S)-5-fluoro-6-methyl-4-oxo-3-azabicyclo[3.1.0]hexan-2-yl]methoxy]-7-methoxyisoquinoline-6-carboxamide?
1-[[(1R,2S,5S,6S)-5-fluoro-6-methyl-4-oxo-3-azabicyclo[3.1.0]hexan-2-yl]methoxy]-7-methoxyisoquinoline-6-carboxamide has a molecular weight of 359.36 g/mol, XLogP of 1.19, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[(1R,2S,5S,6S)-5-fluoro-6-methyl-4-oxo-3-azabicyclo[3.1.0]hexan-2-yl]methoxy]-7-methoxyisoquinoline-6-carboxamide is sourced from PubChem (CID 118424424), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).