1-[[6-(difluoromethyl)-4-oxo-3-azabicyclo[3.1.0]hexan-2-yl]methoxy]-7-methoxyisoquinoline-6-carboxamide

C18H17F2N3O4 — CID 166972396

IUPAC1-[[6-(difluoromethyl)-4-oxo-3-azabicyclo[3.1.0]hexan-2-yl]methoxy]-7-methoxyisoquinoline-6-carboxamide
SMILESCOc1cc2c(OCC3NC(=O)C4C(C(F)F)C34)nccc2cc1C(N)=O
InChIInChI=1S/C18H17F2N3O4/c1-26-11-5-8-7(4-9(11)16(21)24)2-3-22-18(8)27-6-10-12-13(15(19)20)14(12)17(25)23-10/h2-5,10,12-15H,6H2,1H3,(H2,21,24)(H,23,25)
InChIKeyCBDYEUKYMJAVDY-UHFFFAOYSA-N
MW377.35 g/mol
LogP1.35
Rot. Bonds6

About 1-[[6-(difluoromethyl)-4-oxo-3-azabicyclo[3.1.0]hexan-2-yl]methoxy]-7-methoxyisoquinoline-6-carboxamide

1-[[6-(difluoromethyl)-4-oxo-3-azabicyclo[3.1.0]hexan-2-yl]methoxy]-7-methoxyisoquinoline-6-carboxamide (PubChem CID 166972396) has the molecular formula C18H17F2N3O4 and a molecular weight of 377.35 g/mol. Its IUPAC name is 1-[[6-(difluoromethyl)-4-oxo-3-azabicyclo[3.1.0]hexan-2-yl]methoxy]-7-methoxyisoquinoline-6-carboxamide.

Molecular Properties

Compound Name1-[[6-(difluoromethyl)-4-oxo-3-azabicyclo[3.1.0]hexan-2-yl]methoxy]-7-methoxyisoquinoline-6-carboxamide
PubChem CID166972396
Molecular FormulaC18H17F2N3O4
Molecular Weight377.35 g/mol
Exact Mass377.12
IUPAC Name1-[[6-(difluoromethyl)-4-oxo-3-azabicyclo[3.1.0]hexan-2-yl]methoxy]-7-methoxyisoquinoline-6-carboxamide
SMILESCOc1cc2c(OCC3NC(=O)C4C(C(F)F)C34)nccc2cc1C(N)=O
InChIInChI=1S/C18H17F2N3O4/c1-26-11-5-8-7(4-9(11)16(21)24)2-3-22-18(8)27-6-10-12-13(15(19)20)14(12)17(25)23-10/h2-5,10,12-15H,6H2,1H3,(H2,21,24)(H,23,25)
InChIKeyCBDYEUKYMJAVDY-UHFFFAOYSA-N
XLogP1.35
TPSA103.54 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500377.35
LogP ≤ 51.35
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze 1-[[6-(difluoromethyl)-4-oxo-3-azabicyclo[3.1.0]hexan-2-yl]methoxy]-7-methoxyisoquinoline-6-carboxamide with MolForge

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Related Compounds

1-[[(1S,2S,5R,6S)-6-fluoro-4-oxo-3-azabicyclo[3.1.0]hexan-2-yl]methoxy]-7-methoxyisoquinoline-6-carboxamide
CID 118424430
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-[[(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,3R,4R)-3,4-dimethyl-5-oxopyrrolidin-2-yl]methoxy]-7-methoxyisoquinoline-6-carboxamide
CID 118414733
(1S,4S,5R)-6-(difluoromethyl)-4-[(7-methoxyisoquinolin-1-yl)oxymethyl]-3-azabicyclo[3.1.0]hexan-2-one
CID 118414638
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
7-methoxy-1-[[(2S,3S,4S)-4-methoxy-3-methyl-5-oxopyrrolidin-2-yl]methoxy]isoquinoline-6-carboxamide
CID 118414586
1-[[(2S,3R,4R)-4-amino-3-ethyl-5-oxopyrrolidin-2-yl]methoxy]-7-methoxyisoquinoline-6-carboxamide
CID 118414818
1-[[(2S,3S,4R)-3-cyclopropyl-4-fluoro-5-hydroxypyrrolidin-2-yl]methoxy]-7-methoxyisoquinoline-6-carboxamide
CID 151003431
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-[[6-(difluoromethyl)-4-oxo-3-azabicyclo[3.1.0]hexan-2-yl]methoxy]-7-methoxyisoquinoline-6-carboxamide?
The IUPAC name of 1-[[6-(difluoromethyl)-4-oxo-3-azabicyclo[3.1.0]hexan-2-yl]methoxy]-7-methoxyisoquinoline-6-carboxamide (CID 166972396) is 1-[[6-(difluoromethyl)-4-oxo-3-azabicyclo[3.1.0]hexan-2-yl]methoxy]-7-methoxyisoquinoline-6-carboxamide.
What is the SMILES notation for 1-[[6-(difluoromethyl)-4-oxo-3-azabicyclo[3.1.0]hexan-2-yl]methoxy]-7-methoxyisoquinoline-6-carboxamide?
The canonical SMILES for 1-[[6-(difluoromethyl)-4-oxo-3-azabicyclo[3.1.0]hexan-2-yl]methoxy]-7-methoxyisoquinoline-6-carboxamide is COc1cc2c(OCC3NC(=O)C4C(C(F)F)C34)nccc2cc1C(N)=O.
What is the InChIKey of 1-[[6-(difluoromethyl)-4-oxo-3-azabicyclo[3.1.0]hexan-2-yl]methoxy]-7-methoxyisoquinoline-6-carboxamide?
The InChIKey is CBDYEUKYMJAVDY-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H17F2N3O4/c1-26-11-5-8-7(4-9(11)16(21)24)2-3-22-18(8)27-6-10-12-13(15(19)20)14(12)17(25)23-10/h2-5,10,12-15H,6H2,1H3,(H2,21,24)(H,23,25).
What are the key properties of 1-[[6-(difluoromethyl)-4-oxo-3-azabicyclo[3.1.0]hexan-2-yl]methoxy]-7-methoxyisoquinoline-6-carboxamide?
1-[[6-(difluoromethyl)-4-oxo-3-azabicyclo[3.1.0]hexan-2-yl]methoxy]-7-methoxyisoquinoline-6-carboxamide has a molecular weight of 377.35 g/mol, XLogP of 1.35, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[6-(difluoromethyl)-4-oxo-3-azabicyclo[3.1.0]hexan-2-yl]methoxy]-7-methoxyisoquinoline-6-carboxamide is sourced from PubChem (CID 166972396), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).