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

C17H16FN3O4 — CID 118414342

IUPAC1-[[(1R,2S,5S)-5-fluoro-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[C@H]34)nccc2cc1C(N)=O
InChIInChI=1S/C17H16FN3O4/c1-24-13-5-9-8(4-10(13)14(19)22)2-3-20-15(9)25-7-12-11-6-17(11,18)16(23)21-12/h2-5,11-12H,6-7H2,1H3,(H2,19,22)(H,21,23)/t11-,12-,17+/m1/s1
InChIKeyHZQCEPIGYULEEA-QFSBIZTOSA-N
MW345.33 g/mol
LogP0.95
Rot. Bonds5

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

1-[[(1R,2S,5S)-5-fluoro-4-oxo-3-azabicyclo[3.1.0]hexan-2-yl]methoxy]-7-methoxyisoquinoline-6-carboxamide (PubChem CID 118414342) has the molecular formula C17H16FN3O4 and a molecular weight of 345.33 g/mol. Its IUPAC name is 1-[[(1R,2S,5S)-5-fluoro-4-oxo-3-azabicyclo[3.1.0]hexan-2-yl]methoxy]-7-methoxyisoquinoline-6-carboxamide.

Molecular Properties

Compound Name1-[[(1R,2S,5S)-5-fluoro-4-oxo-3-azabicyclo[3.1.0]hexan-2-yl]methoxy]-7-methoxyisoquinoline-6-carboxamide
PubChem CID118414342
Molecular FormulaC17H16FN3O4
Molecular Weight345.33 g/mol
Exact Mass345.11
IUPAC Name1-[[(1R,2S,5S)-5-fluoro-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[C@H]34)nccc2cc1C(N)=O
InChIInChI=1S/C17H16FN3O4/c1-24-13-5-9-8(4-10(13)14(19)22)2-3-20-15(9)25-7-12-11-6-17(11,18)16(23)21-12/h2-5,11-12H,6-7H2,1H3,(H2,19,22)(H,21,23)/t11-,12-,17+/m1/s1
InChIKeyHZQCEPIGYULEEA-QFSBIZTOSA-N
XLogP0.95
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 ≤ 50.95
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze 1-[[(1R,2S,5S)-5-fluoro-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-[[(1R,2S,5S)-5-fluoro-4-oxo-3-azabicyclo[3.1.0]hexan-2-yl]methoxy]-7-methoxyisoquinoline-6-carboxamide?
The IUPAC name of 1-[[(1R,2S,5S)-5-fluoro-4-oxo-3-azabicyclo[3.1.0]hexan-2-yl]methoxy]-7-methoxyisoquinoline-6-carboxamide (CID 118414342) is 1-[[(1R,2S,5S)-5-fluoro-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)-5-fluoro-4-oxo-3-azabicyclo[3.1.0]hexan-2-yl]methoxy]-7-methoxyisoquinoline-6-carboxamide?
The canonical SMILES for 1-[[(1R,2S,5S)-5-fluoro-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[C@H]34)nccc2cc1C(N)=O.
What is the InChIKey of 1-[[(1R,2S,5S)-5-fluoro-4-oxo-3-azabicyclo[3.1.0]hexan-2-yl]methoxy]-7-methoxyisoquinoline-6-carboxamide?
The InChIKey is HZQCEPIGYULEEA-QFSBIZTOSA-N. The full InChI is InChI=1S/C17H16FN3O4/c1-24-13-5-9-8(4-10(13)14(19)22)2-3-20-15(9)25-7-12-11-6-17(11,18)16(23)21-12/h2-5,11-12H,6-7H2,1H3,(H2,19,22)(H,21,23)/t11-,12-,17+/m1/s1.
What are the key properties of 1-[[(1R,2S,5S)-5-fluoro-4-oxo-3-azabicyclo[3.1.0]hexan-2-yl]methoxy]-7-methoxyisoquinoline-6-carboxamide?
1-[[(1R,2S,5S)-5-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 0.95, 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)-5-fluoro-4-oxo-3-azabicyclo[3.1.0]hexan-2-yl]methoxy]-7-methoxyisoquinoline-6-carboxamide is sourced from PubChem (CID 118414342), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).