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

C18H18FN3O4 — CID 118424439

IUPAC1-[[(1S,2S,5R,6R)-6-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@H]4[C@@H]3[C@@]4(C)F)nccc2cc1C(N)=O
InChIInChI=1S/C18H18FN3O4/c1-18(19)13-11(22-16(24)14(13)18)7-26-17-9-6-12(25-2)10(15(20)23)5-8(9)3-4-21-17/h3-6,11,13-14H,7H2,1-2H3,(H2,20,23)(H,22,24)/t11-,13-,14-,18-/m1/s1
InChIKeySFNBGNHDVFERNL-XWXWGSFUSA-N
MW359.36 g/mol
LogP1.19
Rot. Bonds5

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

1-[[(1S,2S,5R,6R)-6-fluoro-6-methyl-4-oxo-3-azabicyclo[3.1.0]hexan-2-yl]methoxy]-7-methoxyisoquinoline-6-carboxamide (PubChem CID 118424439) has the molecular formula C18H18FN3O4 and a molecular weight of 359.36 g/mol. Its IUPAC name is 1-[[(1S,2S,5R,6R)-6-fluoro-6-methyl-4-oxo-3-azabicyclo[3.1.0]hexan-2-yl]methoxy]-7-methoxyisoquinoline-6-carboxamide.

Molecular Properties

Compound Name1-[[(1S,2S,5R,6R)-6-fluoro-6-methyl-4-oxo-3-azabicyclo[3.1.0]hexan-2-yl]methoxy]-7-methoxyisoquinoline-6-carboxamide
PubChem CID118424439
Molecular FormulaC18H18FN3O4
Molecular Weight359.36 g/mol
Exact Mass359.13
IUPAC Name1-[[(1S,2S,5R,6R)-6-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@H]4[C@@H]3[C@@]4(C)F)nccc2cc1C(N)=O
InChIInChI=1S/C18H18FN3O4/c1-18(19)13-11(22-16(24)14(13)18)7-26-17-9-6-12(25-2)10(15(20)23)5-8(9)3-4-21-17/h3-6,11,13-14H,7H2,1-2H3,(H2,20,23)(H,22,24)/t11-,13-,14-,18-/m1/s1
InChIKeySFNBGNHDVFERNL-XWXWGSFUSA-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-[[(1S,2S,5R,6R)-6-fluoro-6-methyl-4-oxo-3-azabicyclo[3.1.0]hexan-2-yl]methoxy]-7-methoxyisoquinoline-6-carboxamide with MolForge

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Related Compounds

Zimlovisertib
CID 118414016
1-(((2S,3S,4S)-4-Fluoro-3-methyl-5-oxopyrrolidin-2-yl)methoxy)-7-methoxyisoquinoline-6-carboxamide
CID 118414536
(S)-7-methoxy-1-((5-oxopyrrolidin-2-yl)methoxy)isoquinoline-6-carboxamide
CID 118414336
(S)-7-ethoxy-1-((5-oxopyrrolidin-2-yl)methoxy)isoquinoline-6-carboxamide
CID 118414397
(S)-7-isopropoxy-1-((5-oxopyrrolidin-2-yl)methoxy)isoquinoline-6-carboxamide
CID 118414671
6-ethyl-N-[(1R)-1-(3-methoxyphenyl)ethyl]-6H-isochromeno[3,4-c] pyridine-8-carboxamide
CID 86566735
US10329302, Example 246
CID 118414094
US10329302, Example 337
CID 118414389
US10329302, Example 309
CID 118424424
N-[(1R)-1-(3-methoxyphenyl)ethyl]-6H-isochromeno[3,4-c]pyridine-8-carboxamide
CID 121363564
US9914740, VIII-23
CID 121363616
US9914740, VIII-6
CID 121363758

Frequently Asked Questions

What is the IUPAC name of 1-[[(1S,2S,5R,6R)-6-fluoro-6-methyl-4-oxo-3-azabicyclo[3.1.0]hexan-2-yl]methoxy]-7-methoxyisoquinoline-6-carboxamide?
The IUPAC name of 1-[[(1S,2S,5R,6R)-6-fluoro-6-methyl-4-oxo-3-azabicyclo[3.1.0]hexan-2-yl]methoxy]-7-methoxyisoquinoline-6-carboxamide (CID 118424439) is 1-[[(1S,2S,5R,6R)-6-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-[[(1S,2S,5R,6R)-6-fluoro-6-methyl-4-oxo-3-azabicyclo[3.1.0]hexan-2-yl]methoxy]-7-methoxyisoquinoline-6-carboxamide?
The canonical SMILES for 1-[[(1S,2S,5R,6R)-6-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@H]4[C@@H]3[C@@]4(C)F)nccc2cc1C(N)=O.
What is the InChIKey of 1-[[(1S,2S,5R,6R)-6-fluoro-6-methyl-4-oxo-3-azabicyclo[3.1.0]hexan-2-yl]methoxy]-7-methoxyisoquinoline-6-carboxamide?
The InChIKey is SFNBGNHDVFERNL-XWXWGSFUSA-N. The full InChI is InChI=1S/C18H18FN3O4/c1-18(19)13-11(22-16(24)14(13)18)7-26-17-9-6-12(25-2)10(15(20)23)5-8(9)3-4-21-17/h3-6,11,13-14H,7H2,1-2H3,(H2,20,23)(H,22,24)/t11-,13-,14-,18-/m1/s1.
What are the key properties of 1-[[(1S,2S,5R,6R)-6-fluoro-6-methyl-4-oxo-3-azabicyclo[3.1.0]hexan-2-yl]methoxy]-7-methoxyisoquinoline-6-carboxamide?
1-[[(1S,2S,5R,6R)-6-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-[[(1S,2S,5R,6R)-6-fluoro-6-methyl-4-oxo-3-azabicyclo[3.1.0]hexan-2-yl]methoxy]-7-methoxyisoquinoline-6-carboxamide is sourced from PubChem (CID 118424439), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).