(4R,7R)-7-fluoro-4-[(6-isocyano-7-methoxyisoquinolin-1-yl)oxymethyl]-5-azaspiro[2.4]heptan-6-one

C18H16FN3O3 — CID 140901339

IUPAC(4R,7R)-7-fluoro-4-[(6-isocyano-7-methoxyisoquinolin-1-yl)oxymethyl]-5-azaspiro[2.4]heptan-6-one
SMILES[C-]#[N+]c1cc2ccnc(OC[C@@H]3NC(=O)[C@H](F)C34CC4)c2cc1OC
InChIInChI=1S/C18H16FN3O3/c1-20-12-7-10-3-6-21-17(11(10)8-13(12)24-2)25-9-14-18(4-5-18)15(19)16(23)22-14/h3,6-8,14-15H,4-5,9H2,2H3,(H,22,23)/t14-,15-/m0/s1
InChIKeyQPWGEQFZPNYXCJ-GJZGRUSLSA-N
MW341.34 g/mol
LogP2.79
Rot. Bonds4

About (4R,7R)-7-fluoro-4-[(6-isocyano-7-methoxyisoquinolin-1-yl)oxymethyl]-5-azaspiro[2.4]heptan-6-one

(4R,7R)-7-fluoro-4-[(6-isocyano-7-methoxyisoquinolin-1-yl)oxymethyl]-5-azaspiro[2.4]heptan-6-one (PubChem CID 140901339) has the molecular formula C18H16FN3O3 and a molecular weight of 341.34 g/mol. Its IUPAC name is (4R,7R)-7-fluoro-4-[(6-isocyano-7-methoxyisoquinolin-1-yl)oxymethyl]-5-azaspiro[2.4]heptan-6-one.

Molecular Properties

Compound Name(4R,7R)-7-fluoro-4-[(6-isocyano-7-methoxyisoquinolin-1-yl)oxymethyl]-5-azaspiro[2.4]heptan-6-one
PubChem CID140901339
Molecular FormulaC18H16FN3O3
Molecular Weight341.34 g/mol
Exact Mass341.12
IUPAC Name(4R,7R)-7-fluoro-4-[(6-isocyano-7-methoxyisoquinolin-1-yl)oxymethyl]-5-azaspiro[2.4]heptan-6-one
SMILES[C-]#[N+]c1cc2ccnc(OC[C@@H]3NC(=O)[C@H](F)C34CC4)c2cc1OC
InChIInChI=1S/C18H16FN3O3/c1-20-12-7-10-3-6-21-17(11(10)8-13(12)24-2)25-9-14-18(4-5-18)15(19)16(23)22-14/h3,6-8,14-15H,4-5,9H2,2H3,(H,22,23)/t14-,15-/m0/s1
InChIKeyQPWGEQFZPNYXCJ-GJZGRUSLSA-N
XLogP2.79
TPSA64.81 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500341.34
LogP ≤ 52.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}

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Related Compounds

(4R,7S)-7-fluoro-4-[(6-isocyano-7-methoxyisoquinolin-1-yl)oxymethyl]-5-azaspiro[2.4]heptan-6-one
CID 140901323
1-[[(4R,7S)-7-fluoro-6-oxo-5-azaspiro[2.4]heptan-4-yl]methoxy]-7-methoxyisoquinoline-6-carboxamide
CID 126622186
1-[[(1S,2S,5R)-1-ethyl-4-oxo-3-azabicyclo[3.2.0]heptan-2-yl]methoxy]-7-methoxyisoquinoline-6-carboxamide
CID 134490809
1-[[(2S,3S,4S)-4-fluoro-3-methyl-5-oxopyrrolidin-2-yl]methoxy]-7-methoxyisoquinoline-6-carboxylic acid
CID 126622132
1-[[(1S,2S,5R,6S)-6-fluoro-4-oxo-3-azabicyclo[3.1.0]hexan-2-yl]methoxy]-7-methoxyisoquinoline-6-carboxamide
CID 118424430
1-[[(2S,3S)-4-fluoro-3-methyl-5-oxopyrrolidin-2-yl]methoxy]-7-methoxyisoquinoline-6-carboxamide
CID 155582589
7-methoxy-1-[[(2S)-5-oxopyrrolidin-2-yl]methoxy]isoquinoline-6-carbothioic S-acid
CID 142580683
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
1-[[(4S)-4-ethyl-4-fluoro-5-oxopyrrolidin-2-yl]methoxy]-7-methoxyisoquinoline-6-carboxamide
CID 166972613
N-hydroxy-7-methoxy-1-[(5-oxopyrrolidin-2-yl)methoxy]isoquinoline-6-carboxamide
CID 142580620
1-[[(2S,3R,4R)-3,4-dimethyl-5-oxopyrrolidin-2-yl]methoxy]-7-methoxyisoquinoline-6-carboxamide
CID 118414733

Frequently Asked Questions

What is the IUPAC name of (4R,7R)-7-fluoro-4-[(6-isocyano-7-methoxyisoquinolin-1-yl)oxymethyl]-5-azaspiro[2.4]heptan-6-one?
The IUPAC name of (4R,7R)-7-fluoro-4-[(6-isocyano-7-methoxyisoquinolin-1-yl)oxymethyl]-5-azaspiro[2.4]heptan-6-one (CID 140901339) is (4R,7R)-7-fluoro-4-[(6-isocyano-7-methoxyisoquinolin-1-yl)oxymethyl]-5-azaspiro[2.4]heptan-6-one.
What is the SMILES notation for (4R,7R)-7-fluoro-4-[(6-isocyano-7-methoxyisoquinolin-1-yl)oxymethyl]-5-azaspiro[2.4]heptan-6-one?
The canonical SMILES for (4R,7R)-7-fluoro-4-[(6-isocyano-7-methoxyisoquinolin-1-yl)oxymethyl]-5-azaspiro[2.4]heptan-6-one is [C-]#[N+]c1cc2ccnc(OC[C@@H]3NC(=O)[C@H](F)C34CC4)c2cc1OC.
What is the InChIKey of (4R,7R)-7-fluoro-4-[(6-isocyano-7-methoxyisoquinolin-1-yl)oxymethyl]-5-azaspiro[2.4]heptan-6-one?
The InChIKey is QPWGEQFZPNYXCJ-GJZGRUSLSA-N. The full InChI is InChI=1S/C18H16FN3O3/c1-20-12-7-10-3-6-21-17(11(10)8-13(12)24-2)25-9-14-18(4-5-18)15(19)16(23)22-14/h3,6-8,14-15H,4-5,9H2,2H3,(H,22,23)/t14-,15-/m0/s1.
What are the key properties of (4R,7R)-7-fluoro-4-[(6-isocyano-7-methoxyisoquinolin-1-yl)oxymethyl]-5-azaspiro[2.4]heptan-6-one?
(4R,7R)-7-fluoro-4-[(6-isocyano-7-methoxyisoquinolin-1-yl)oxymethyl]-5-azaspiro[2.4]heptan-6-one has a molecular weight of 341.34 g/mol, XLogP of 2.79, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (4R,7R)-7-fluoro-4-[(6-isocyano-7-methoxyisoquinolin-1-yl)oxymethyl]-5-azaspiro[2.4]heptan-6-one is sourced from PubChem (CID 140901339), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).