(6'aS,7'S,9'R)-2'-fluoro-7',9'-dimethyl-3'-(2-pyridin-2-ylethynyl)spiro[1,3-diazinane-5,6'-6a,7,9,10-tetrahydro-5H-[1,4]oxazino[4,3-a][1,8]naphthyridine]-2,4,6-trione

C23H20FN5O4 — CID 67319579

IUPAC(6'aS,7'S,9'R)-2'-fluoro-7',9'-dimethyl-3'-(2-pyridin-2-ylethynyl)spiro[1,3-diazinane-5,6'-6a,7,9,10-tetrahydro-5H-[1,4]oxazino[4,3-a][1,8]naphthyridine]-2,4,6-trione
SMILESC[C@@H]1CN2c3nc(F)c(C#Cc4ccccn4)cc3CC3(C(=O)NC(=O)NC3=O)[C@H]2[C@H](C)O1
InChIInChI=1S/C23H20FN5O4/c1-12-11-29-17(13(2)33-12)23(20(30)27-22(32)28-21(23)31)10-15-9-14(18(24)26-19(15)29)6-7-16-5-3-4-8-25-16/h3-5,8-9,12-13,17H,10-11H2,1-2H3,(H2,27,28,30,31,32)/t12-,13+,17-/m1/s1
InChIKeyOOAGBHWAATVZSO-IIYDPXPESA-N
MW449.44 g/mol
LogP0.91
Rot. Bonds

About (6'aS,7'S,9'R)-2'-fluoro-7',9'-dimethyl-3'-(2-pyridin-2-ylethynyl)spiro[1,3-diazinane-5,6'-6a,7,9,10-tetrahydro-5H-[1,4]oxazino[4,3-a][1,8]naphthyridine]-2,4,6-trione

(6'aS,7'S,9'R)-2'-fluoro-7',9'-dimethyl-3'-(2-pyridin-2-ylethynyl)spiro[1,3-diazinane-5,6'-6a,7,9,10-tetrahydro-5H-[1,4]oxazino[4,3-a][1,8]naphthyridine]-2,4,6-trione (PubChem CID 67319579) has the molecular formula C23H20FN5O4 and a molecular weight of 449.44 g/mol. Its IUPAC name is (6'aS,7'S,9'R)-2'-fluoro-7',9'-dimethyl-3'-(2-pyridin-2-ylethynyl)spiro[1,3-diazinane-5,6'-6a,7,9,10-tetrahydro-5H-[1,4]oxazino[4,3-a][1,8]naphthyridine]-2,4,6-trione.

Molecular Properties

Compound Name(6'aS,7'S,9'R)-2'-fluoro-7',9'-dimethyl-3'-(2-pyridin-2-ylethynyl)spiro[1,3-diazinane-5,6'-6a,7,9,10-tetrahydro-5H-[1,4]oxazino[4,3-a][1,8]naphthyridine]-2,4,6-trione
PubChem CID67319579
Molecular FormulaC23H20FN5O4
Molecular Weight449.44 g/mol
Exact Mass449.15
IUPAC Name(6'aS,7'S,9'R)-2'-fluoro-7',9'-dimethyl-3'-(2-pyridin-2-ylethynyl)spiro[1,3-diazinane-5,6'-6a,7,9,10-tetrahydro-5H-[1,4]oxazino[4,3-a][1,8]naphthyridine]-2,4,6-trione
SMILESC[C@@H]1CN2c3nc(F)c(C#Cc4ccccn4)cc3CC3(C(=O)NC(=O)NC3=O)[C@H]2[C@H](C)O1
InChIInChI=1S/C23H20FN5O4/c1-12-11-29-17(13(2)33-12)23(20(30)27-22(32)28-21(23)31)10-15-9-14(18(24)26-19(15)29)6-7-16-5-3-4-8-25-16/h3-5,8-9,12-13,17H,10-11H2,1-2H3,(H2,27,28,30,31,32)/t12-,13+,17-/m1/s1
InChIKeyOOAGBHWAATVZSO-IIYDPXPESA-N
XLogP0.91
TPSA113.52 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500449.44
LogP ≤ 50.91
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

Analyze (6'aS,7'S,9'R)-2'-fluoro-7',9'-dimethyl-3'-(2-pyridin-2-ylethynyl)spiro[1,3-diazinane-5,6'-6a,7,9,10-tetrahydro-5H-[1,4]oxazino[4,3-a][1,8]naphthyridine]-2,4,6-trione with MolForge

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Frequently Asked Questions

What is the IUPAC name of (6'aS,7'S,9'R)-2'-fluoro-7',9'-dimethyl-3'-(2-pyridin-2-ylethynyl)spiro[1,3-diazinane-5,6'-6a,7,9,10-tetrahydro-5H-[1,4]oxazino[4,3-a][1,8]naphthyridine]-2,4,6-trione?
The IUPAC name of (6'aS,7'S,9'R)-2'-fluoro-7',9'-dimethyl-3'-(2-pyridin-2-ylethynyl)spiro[1,3-diazinane-5,6'-6a,7,9,10-tetrahydro-5H-[1,4]oxazino[4,3-a][1,8]naphthyridine]-2,4,6-trione (CID 67319579) is (6'aS,7'S,9'R)-2'-fluoro-7',9'-dimethyl-3'-(2-pyridin-2-ylethynyl)spiro[1,3-diazinane-5,6'-6a,7,9,10-tetrahydro-5H-[1,4]oxazino[4,3-a][1,8]naphthyridine]-2,4,6-trione.
What is the SMILES notation for (6'aS,7'S,9'R)-2'-fluoro-7',9'-dimethyl-3'-(2-pyridin-2-ylethynyl)spiro[1,3-diazinane-5,6'-6a,7,9,10-tetrahydro-5H-[1,4]oxazino[4,3-a][1,8]naphthyridine]-2,4,6-trione?
The canonical SMILES for (6'aS,7'S,9'R)-2'-fluoro-7',9'-dimethyl-3'-(2-pyridin-2-ylethynyl)spiro[1,3-diazinane-5,6'-6a,7,9,10-tetrahydro-5H-[1,4]oxazino[4,3-a][1,8]naphthyridine]-2,4,6-trione is C[C@@H]1CN2c3nc(F)c(C#Cc4ccccn4)cc3CC3(C(=O)NC(=O)NC3=O)[C@H]2[C@H](C)O1.
What is the InChIKey of (6'aS,7'S,9'R)-2'-fluoro-7',9'-dimethyl-3'-(2-pyridin-2-ylethynyl)spiro[1,3-diazinane-5,6'-6a,7,9,10-tetrahydro-5H-[1,4]oxazino[4,3-a][1,8]naphthyridine]-2,4,6-trione?
The InChIKey is OOAGBHWAATVZSO-IIYDPXPESA-N. The full InChI is InChI=1S/C23H20FN5O4/c1-12-11-29-17(13(2)33-12)23(20(30)27-22(32)28-21(23)31)10-15-9-14(18(24)26-19(15)29)6-7-16-5-3-4-8-25-16/h3-5,8-9,12-13,17H,10-11H2,1-2H3,(H2,27,28,30,31,32)/t12-,13+,17-/m1/s1.
What are the key properties of (6'aS,7'S,9'R)-2'-fluoro-7',9'-dimethyl-3'-(2-pyridin-2-ylethynyl)spiro[1,3-diazinane-5,6'-6a,7,9,10-tetrahydro-5H-[1,4]oxazino[4,3-a][1,8]naphthyridine]-2,4,6-trione?
(6'aS,7'S,9'R)-2'-fluoro-7',9'-dimethyl-3'-(2-pyridin-2-ylethynyl)spiro[1,3-diazinane-5,6'-6a,7,9,10-tetrahydro-5H-[1,4]oxazino[4,3-a][1,8]naphthyridine]-2,4,6-trione has a molecular weight of 449.44 g/mol, XLogP of 0.91, 0 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (6'aS,7'S,9'R)-2'-fluoro-7',9'-dimethyl-3'-(2-pyridin-2-ylethynyl)spiro[1,3-diazinane-5,6'-6a,7,9,10-tetrahydro-5H-[1,4]oxazino[4,3-a][1,8]naphthyridine]-2,4,6-trione is sourced from PubChem (CID 67319579), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).