cis-(1S,2S)-N-[8-amino-6-(4-methyl-2-oxo-1,3-oxazolidin-3-yl)isoquinolin-3-yl]-2-fluorocyclopropane-1-carboxamide

C17H17FN4O3 — CID 135343023

IUPACcis-(1S,2S)-N-[8-amino-6-(4-methyl-2-oxo-1,3-oxazolidin-3-yl)isoquinolin-3-yl]-2-fluorocyclopropane-1-carboxamide
SMILESCC1COC(=O)N1c1cc(N)c2cnc(NC(=O)[C@@H]3C[C@@H]3F)cc2c1
InChIInChI=1S/C17H17FN4O3/c1-8-7-25-17(24)22(8)10-2-9-3-15(20-6-12(9)14(19)4-10)21-16(23)11-5-13(11)18/h2-4,6,8,11,13H,5,7,19H2,1H3,(H,20,21,23)/t8?,11-,13+/m1/s1
InChIKeyOUFIEXLIEPIQJU-KQBUEYNVSA-N
MW344.35 g/mol
LogP2.46
Rot. Bonds3

About cis-(1S,2S)-N-[8-amino-6-(4-methyl-2-oxo-1,3-oxazolidin-3-yl)isoquinolin-3-yl]-2-fluorocyclopropane-1-carboxamide

cis-(1S,2S)-N-[8-amino-6-(4-methyl-2-oxo-1,3-oxazolidin-3-yl)isoquinolin-3-yl]-2-fluorocyclopropane-1-carboxamide (PubChem CID 135343023) has the molecular formula C17H17FN4O3 and a molecular weight of 344.35 g/mol. Its IUPAC name is cis-(1S,2S)-N-[8-amino-6-(4-methyl-2-oxo-1,3-oxazolidin-3-yl)isoquinolin-3-yl]-2-fluorocyclopropane-1-carboxamide.

Molecular Properties

Compound Namecis-(1S,2S)-N-[8-amino-6-(4-methyl-2-oxo-1,3-oxazolidin-3-yl)isoquinolin-3-yl]-2-fluorocyclopropane-1-carboxamide
PubChem CID135343023
Molecular FormulaC17H17FN4O3
Molecular Weight344.35 g/mol
Exact Mass344.13
IUPAC Namecis-(1S,2S)-N-[8-amino-6-(4-methyl-2-oxo-1,3-oxazolidin-3-yl)isoquinolin-3-yl]-2-fluorocyclopropane-1-carboxamide
SMILESCC1COC(=O)N1c1cc(N)c2cnc(NC(=O)[C@@H]3C[C@@H]3F)cc2c1
InChIInChI=1S/C17H17FN4O3/c1-8-7-25-17(24)22(8)10-2-9-3-15(20-6-12(9)14(19)4-10)21-16(23)11-5-13(11)18/h2-4,6,8,11,13H,5,7,19H2,1H3,(H,20,21,23)/t8?,11-,13+/m1/s1
InChIKeyOUFIEXLIEPIQJU-KQBUEYNVSA-N
XLogP2.46
TPSA97.55 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500344.35
LogP ≤ 52.46
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of cis-(1S,2S)-N-[8-amino-6-(4-methyl-2-oxo-1,3-oxazolidin-3-yl)isoquinolin-3-yl]-2-fluorocyclopropane-1-carboxamide?
The IUPAC name of cis-(1S,2S)-N-[8-amino-6-(4-methyl-2-oxo-1,3-oxazolidin-3-yl)isoquinolin-3-yl]-2-fluorocyclopropane-1-carboxamide (CID 135343023) is cis-(1S,2S)-N-[8-amino-6-(4-methyl-2-oxo-1,3-oxazolidin-3-yl)isoquinolin-3-yl]-2-fluorocyclopropane-1-carboxamide.
What is the SMILES notation for cis-(1S,2S)-N-[8-amino-6-(4-methyl-2-oxo-1,3-oxazolidin-3-yl)isoquinolin-3-yl]-2-fluorocyclopropane-1-carboxamide?
The canonical SMILES for cis-(1S,2S)-N-[8-amino-6-(4-methyl-2-oxo-1,3-oxazolidin-3-yl)isoquinolin-3-yl]-2-fluorocyclopropane-1-carboxamide is CC1COC(=O)N1c1cc(N)c2cnc(NC(=O)[C@@H]3C[C@@H]3F)cc2c1.
What is the InChIKey of cis-(1S,2S)-N-[8-amino-6-(4-methyl-2-oxo-1,3-oxazolidin-3-yl)isoquinolin-3-yl]-2-fluorocyclopropane-1-carboxamide?
The InChIKey is OUFIEXLIEPIQJU-KQBUEYNVSA-N. The full InChI is InChI=1S/C17H17FN4O3/c1-8-7-25-17(24)22(8)10-2-9-3-15(20-6-12(9)14(19)4-10)21-16(23)11-5-13(11)18/h2-4,6,8,11,13H,5,7,19H2,1H3,(H,20,21,23)/t8?,11-,13+/m1/s1.
What are the key properties of cis-(1S,2S)-N-[8-amino-6-(4-methyl-2-oxo-1,3-oxazolidin-3-yl)isoquinolin-3-yl]-2-fluorocyclopropane-1-carboxamide?
cis-(1S,2S)-N-[8-amino-6-(4-methyl-2-oxo-1,3-oxazolidin-3-yl)isoquinolin-3-yl]-2-fluorocyclopropane-1-carboxamide has a molecular weight of 344.35 g/mol, XLogP of 2.46, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for cis-(1S,2S)-N-[8-amino-6-(4-methyl-2-oxo-1,3-oxazolidin-3-yl)isoquinolin-3-yl]-2-fluorocyclopropane-1-carboxamide is sourced from PubChem (CID 135343023), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).