cis-(1R,2R)-N-[8-amino-6-(2-oxo-1,3-benzoxazol-3-yl)isoquinolin-3-yl]-2-cyanocyclopropane-1-carboxamide

C21H15N5O3 — CID 135343555

IUPACcis-(1R,2R)-N-[8-amino-6-(2-oxo-1,3-benzoxazol-3-yl)isoquinolin-3-yl]-2-cyanocyclopropane-1-carboxamide
SMILESN#C[C@@H]1C[C@H]1C(=O)Nc1cc2cc(-n3c(=O)oc4ccccc43)cc(N)c2cn1
InChIInChI=1S/C21H15N5O3/c22-9-12-6-14(12)20(27)25-19-7-11-5-13(8-16(23)15(11)10-24-19)26-17-3-1-2-4-18(17)29-21(26)28/h1-5,7-8,10,12,14H,6,23H2,(H,24,25,27)/t12-,14+/m0/s1
InChIKeyWOVUFBSFOURJMG-GXTWGEPZSA-N
MW385.38 g/mol
LogP2.81
Rot. Bonds3

About cis-(1R,2R)-N-[8-amino-6-(2-oxo-1,3-benzoxazol-3-yl)isoquinolin-3-yl]-2-cyanocyclopropane-1-carboxamide

cis-(1R,2R)-N-[8-amino-6-(2-oxo-1,3-benzoxazol-3-yl)isoquinolin-3-yl]-2-cyanocyclopropane-1-carboxamide (PubChem CID 135343555) has the molecular formula C21H15N5O3 and a molecular weight of 385.38 g/mol. Its IUPAC name is cis-(1R,2R)-N-[8-amino-6-(2-oxo-1,3-benzoxazol-3-yl)isoquinolin-3-yl]-2-cyanocyclopropane-1-carboxamide.

Molecular Properties

Compound Namecis-(1R,2R)-N-[8-amino-6-(2-oxo-1,3-benzoxazol-3-yl)isoquinolin-3-yl]-2-cyanocyclopropane-1-carboxamide
PubChem CID135343555
Molecular FormulaC21H15N5O3
Molecular Weight385.38 g/mol
Exact Mass385.12
IUPAC Namecis-(1R,2R)-N-[8-amino-6-(2-oxo-1,3-benzoxazol-3-yl)isoquinolin-3-yl]-2-cyanocyclopropane-1-carboxamide
SMILESN#C[C@@H]1C[C@H]1C(=O)Nc1cc2cc(-n3c(=O)oc4ccccc43)cc(N)c2cn1
InChIInChI=1S/C21H15N5O3/c22-9-12-6-14(12)20(27)25-19-7-11-5-13(8-16(23)15(11)10-24-19)26-17-3-1-2-4-18(17)29-21(26)28/h1-5,7-8,10,12,14H,6,23H2,(H,24,25,27)/t12-,14+/m0/s1
InChIKeyWOVUFBSFOURJMG-GXTWGEPZSA-N
XLogP2.81
TPSA126.94 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500385.38
LogP ≤ 52.81
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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-(1R,2R)-N-[8-amino-6-(2-oxo-1,3-benzoxazol-3-yl)isoquinolin-3-yl]-2-cyanocyclopropane-1-carboxamide?
The IUPAC name of cis-(1R,2R)-N-[8-amino-6-(2-oxo-1,3-benzoxazol-3-yl)isoquinolin-3-yl]-2-cyanocyclopropane-1-carboxamide (CID 135343555) is cis-(1R,2R)-N-[8-amino-6-(2-oxo-1,3-benzoxazol-3-yl)isoquinolin-3-yl]-2-cyanocyclopropane-1-carboxamide.
What is the SMILES notation for cis-(1R,2R)-N-[8-amino-6-(2-oxo-1,3-benzoxazol-3-yl)isoquinolin-3-yl]-2-cyanocyclopropane-1-carboxamide?
The canonical SMILES for cis-(1R,2R)-N-[8-amino-6-(2-oxo-1,3-benzoxazol-3-yl)isoquinolin-3-yl]-2-cyanocyclopropane-1-carboxamide is N#C[C@@H]1C[C@H]1C(=O)Nc1cc2cc(-n3c(=O)oc4ccccc43)cc(N)c2cn1.
What is the InChIKey of cis-(1R,2R)-N-[8-amino-6-(2-oxo-1,3-benzoxazol-3-yl)isoquinolin-3-yl]-2-cyanocyclopropane-1-carboxamide?
The InChIKey is WOVUFBSFOURJMG-GXTWGEPZSA-N. The full InChI is InChI=1S/C21H15N5O3/c22-9-12-6-14(12)20(27)25-19-7-11-5-13(8-16(23)15(11)10-24-19)26-17-3-1-2-4-18(17)29-21(26)28/h1-5,7-8,10,12,14H,6,23H2,(H,24,25,27)/t12-,14+/m0/s1.
What are the key properties of cis-(1R,2R)-N-[8-amino-6-(2-oxo-1,3-benzoxazol-3-yl)isoquinolin-3-yl]-2-cyanocyclopropane-1-carboxamide?
cis-(1R,2R)-N-[8-amino-6-(2-oxo-1,3-benzoxazol-3-yl)isoquinolin-3-yl]-2-cyanocyclopropane-1-carboxamide has a molecular weight of 385.38 g/mol, XLogP of 2.81, 3 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for cis-(1R,2R)-N-[8-amino-6-(2-oxo-1,3-benzoxazol-3-yl)isoquinolin-3-yl]-2-cyanocyclopropane-1-carboxamide is sourced from PubChem (CID 135343555), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).