(4R)-4-amino-N-[(1R)-8,9-difluoro-6-oxo-1,2,4,5-tetrahydropyrano[3,4-c]isoquinolin-1-yl]-4-hydroxy-N-methylbutanamide

C17H19F2N3O4 — CID 175362634

IUPAC(4R)-4-amino-N-[(1R)-8,9-difluoro-6-oxo-1,2,4,5-tetrahydropyrano[3,4-c]isoquinolin-1-yl]-4-hydroxy-N-methylbutanamide
SMILESCN(C(=O)CC[C@H](N)O)[C@H]1COCc2[nH]c(=O)c3cc(F)c(F)cc3c21
InChIInChI=1S/C17H19F2N3O4/c1-22(15(24)3-2-14(20)23)13-7-26-6-12-16(13)8-4-10(18)11(19)5-9(8)17(25)21-12/h4-5,13-14,23H,2-3,6-7,20H2,1H3,(H,21,25)/t13-,14+/m0/s1
InChIKeySVQVABWSRKHBRO-UONOGXRCSA-N
MW367.35 g/mol
LogP0.89
Rot. Bonds4

About (4R)-4-amino-N-[(1R)-8,9-difluoro-6-oxo-1,2,4,5-tetrahydropyrano[3,4-c]isoquinolin-1-yl]-4-hydroxy-N-methylbutanamide

(4R)-4-amino-N-[(1R)-8,9-difluoro-6-oxo-1,2,4,5-tetrahydropyrano[3,4-c]isoquinolin-1-yl]-4-hydroxy-N-methylbutanamide (PubChem CID 175362634) has the molecular formula C17H19F2N3O4 and a molecular weight of 367.35 g/mol. Its IUPAC name is (4R)-4-amino-N-[(1R)-8,9-difluoro-6-oxo-1,2,4,5-tetrahydropyrano[3,4-c]isoquinolin-1-yl]-4-hydroxy-N-methylbutanamide.

Molecular Properties

Compound Name(4R)-4-amino-N-[(1R)-8,9-difluoro-6-oxo-1,2,4,5-tetrahydropyrano[3,4-c]isoquinolin-1-yl]-4-hydroxy-N-methylbutanamide
PubChem CID175362634
Molecular FormulaC17H19F2N3O4
Molecular Weight367.35 g/mol
Exact Mass367.13
IUPAC Name(4R)-4-amino-N-[(1R)-8,9-difluoro-6-oxo-1,2,4,5-tetrahydropyrano[3,4-c]isoquinolin-1-yl]-4-hydroxy-N-methylbutanamide
SMILESCN(C(=O)CC[C@H](N)O)[C@H]1COCc2[nH]c(=O)c3cc(F)c(F)cc3c21
InChIInChI=1S/C17H19F2N3O4/c1-22(15(24)3-2-14(20)23)13-7-26-6-12-16(13)8-4-10(18)11(19)5-9(8)17(25)21-12/h4-5,13-14,23H,2-3,6-7,20H2,1H3,(H,21,25)/t13-,14+/m0/s1
InChIKeySVQVABWSRKHBRO-UONOGXRCSA-N
XLogP0.89
TPSA108.65 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500367.35
LogP ≤ 50.89
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (4R)-4-amino-N-[(1R)-8,9-difluoro-6-oxo-1,2,4,5-tetrahydropyrano[3,4-c]isoquinolin-1-yl]-4-hydroxy-N-methylbutanamide?
The IUPAC name of (4R)-4-amino-N-[(1R)-8,9-difluoro-6-oxo-1,2,4,5-tetrahydropyrano[3,4-c]isoquinolin-1-yl]-4-hydroxy-N-methylbutanamide (CID 175362634) is (4R)-4-amino-N-[(1R)-8,9-difluoro-6-oxo-1,2,4,5-tetrahydropyrano[3,4-c]isoquinolin-1-yl]-4-hydroxy-N-methylbutanamide.
What is the SMILES notation for (4R)-4-amino-N-[(1R)-8,9-difluoro-6-oxo-1,2,4,5-tetrahydropyrano[3,4-c]isoquinolin-1-yl]-4-hydroxy-N-methylbutanamide?
The canonical SMILES for (4R)-4-amino-N-[(1R)-8,9-difluoro-6-oxo-1,2,4,5-tetrahydropyrano[3,4-c]isoquinolin-1-yl]-4-hydroxy-N-methylbutanamide is CN(C(=O)CC[C@H](N)O)[C@H]1COCc2[nH]c(=O)c3cc(F)c(F)cc3c21.
What is the InChIKey of (4R)-4-amino-N-[(1R)-8,9-difluoro-6-oxo-1,2,4,5-tetrahydropyrano[3,4-c]isoquinolin-1-yl]-4-hydroxy-N-methylbutanamide?
The InChIKey is SVQVABWSRKHBRO-UONOGXRCSA-N. The full InChI is InChI=1S/C17H19F2N3O4/c1-22(15(24)3-2-14(20)23)13-7-26-6-12-16(13)8-4-10(18)11(19)5-9(8)17(25)21-12/h4-5,13-14,23H,2-3,6-7,20H2,1H3,(H,21,25)/t13-,14+/m0/s1.
What are the key properties of (4R)-4-amino-N-[(1R)-8,9-difluoro-6-oxo-1,2,4,5-tetrahydropyrano[3,4-c]isoquinolin-1-yl]-4-hydroxy-N-methylbutanamide?
(4R)-4-amino-N-[(1R)-8,9-difluoro-6-oxo-1,2,4,5-tetrahydropyrano[3,4-c]isoquinolin-1-yl]-4-hydroxy-N-methylbutanamide has a molecular weight of 367.35 g/mol, XLogP of 0.89, 4 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (4R)-4-amino-N-[(1R)-8,9-difluoro-6-oxo-1,2,4,5-tetrahydropyrano[3,4-c]isoquinolin-1-yl]-4-hydroxy-N-methylbutanamide is sourced from PubChem (CID 175362634), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).