1-[[(4R,7S)-7-fluoro-6-oxo-5-azaspiro[2.4]heptan-4-yl]methoxy]-7-methoxyisoquinoline-6-carboxamide

C18H18FN3O4 — CID 126622186

IUPAC1-[[(4R,7S)-7-fluoro-6-oxo-5-azaspiro[2.4]heptan-4-yl]methoxy]-7-methoxyisoquinoline-6-carboxamide
SMILESCOc1cc2c(OC[C@@H]3NC(=O)[C@@H](F)C34CC4)nccc2cc1C(N)=O
InChIInChI=1S/C18H18FN3O4/c1-25-12-7-10-9(6-11(12)15(20)23)2-5-21-17(10)26-8-13-18(3-4-18)14(19)16(24)22-13/h2,5-7,13-14H,3-4,8H2,1H3,(H2,20,23)(H,22,24)/t13-,14+/m0/s1
InChIKeyPANBPURSJSQXPA-UONOGXRCSA-N
MW359.36 g/mol
LogP1.34
Rot. Bonds5

About 1-[[(4R,7S)-7-fluoro-6-oxo-5-azaspiro[2.4]heptan-4-yl]methoxy]-7-methoxyisoquinoline-6-carboxamide

1-[[(4R,7S)-7-fluoro-6-oxo-5-azaspiro[2.4]heptan-4-yl]methoxy]-7-methoxyisoquinoline-6-carboxamide (PubChem CID 126622186) has the molecular formula C18H18FN3O4 and a molecular weight of 359.36 g/mol. Its IUPAC name is 1-[[(4R,7S)-7-fluoro-6-oxo-5-azaspiro[2.4]heptan-4-yl]methoxy]-7-methoxyisoquinoline-6-carboxamide.

Molecular Properties

Compound Name1-[[(4R,7S)-7-fluoro-6-oxo-5-azaspiro[2.4]heptan-4-yl]methoxy]-7-methoxyisoquinoline-6-carboxamide
PubChem CID126622186
Molecular FormulaC18H18FN3O4
Molecular Weight359.36 g/mol
Exact Mass359.13
IUPAC Name1-[[(4R,7S)-7-fluoro-6-oxo-5-azaspiro[2.4]heptan-4-yl]methoxy]-7-methoxyisoquinoline-6-carboxamide
SMILESCOc1cc2c(OC[C@@H]3NC(=O)[C@@H](F)C34CC4)nccc2cc1C(N)=O
InChIInChI=1S/C18H18FN3O4/c1-25-12-7-10-9(6-11(12)15(20)23)2-5-21-17(10)26-8-13-18(3-4-18)14(19)16(24)22-13/h2,5-7,13-14H,3-4,8H2,1H3,(H2,20,23)(H,22,24)/t13-,14+/m0/s1
InChIKeyPANBPURSJSQXPA-UONOGXRCSA-N
XLogP1.34
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 ≤ 51.34
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-[[(4R,7S)-7-fluoro-6-oxo-5-azaspiro[2.4]heptan-4-yl]methoxy]-7-methoxyisoquinoline-6-carboxamide?
The IUPAC name of 1-[[(4R,7S)-7-fluoro-6-oxo-5-azaspiro[2.4]heptan-4-yl]methoxy]-7-methoxyisoquinoline-6-carboxamide (CID 126622186) is 1-[[(4R,7S)-7-fluoro-6-oxo-5-azaspiro[2.4]heptan-4-yl]methoxy]-7-methoxyisoquinoline-6-carboxamide.
What is the SMILES notation for 1-[[(4R,7S)-7-fluoro-6-oxo-5-azaspiro[2.4]heptan-4-yl]methoxy]-7-methoxyisoquinoline-6-carboxamide?
The canonical SMILES for 1-[[(4R,7S)-7-fluoro-6-oxo-5-azaspiro[2.4]heptan-4-yl]methoxy]-7-methoxyisoquinoline-6-carboxamide is COc1cc2c(OC[C@@H]3NC(=O)[C@@H](F)C34CC4)nccc2cc1C(N)=O.
What is the InChIKey of 1-[[(4R,7S)-7-fluoro-6-oxo-5-azaspiro[2.4]heptan-4-yl]methoxy]-7-methoxyisoquinoline-6-carboxamide?
The InChIKey is PANBPURSJSQXPA-UONOGXRCSA-N. The full InChI is InChI=1S/C18H18FN3O4/c1-25-12-7-10-9(6-11(12)15(20)23)2-5-21-17(10)26-8-13-18(3-4-18)14(19)16(24)22-13/h2,5-7,13-14H,3-4,8H2,1H3,(H2,20,23)(H,22,24)/t13-,14+/m0/s1.
What are the key properties of 1-[[(4R,7S)-7-fluoro-6-oxo-5-azaspiro[2.4]heptan-4-yl]methoxy]-7-methoxyisoquinoline-6-carboxamide?
1-[[(4R,7S)-7-fluoro-6-oxo-5-azaspiro[2.4]heptan-4-yl]methoxy]-7-methoxyisoquinoline-6-carboxamide has a molecular weight of 359.36 g/mol, XLogP of 1.34, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[(4R,7S)-7-fluoro-6-oxo-5-azaspiro[2.4]heptan-4-yl]methoxy]-7-methoxyisoquinoline-6-carboxamide is sourced from PubChem (CID 126622186), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).