(6'aS,7'S,9'R)-3'-(5-chloro-2-pyridinyl)-7',9'-dimethylspiro[1,3-diazinane-5,6'-6a,7,9,10-tetrahydro-5H-[1,4]oxazino[4,3-a][1,8]naphthyridine]-2,4,6-trione

C21H20ClN5O4 — CID 67318965

IUPAC(6'aS,7'S,9'R)-3'-(5-chloro-2-pyridinyl)-7',9'-dimethylspiro[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]1CN2c3ncc(-c4ccc(Cl)cn4)cc3CC3(C(=O)NC(=O)NC3=O)[C@H]2[C@H](C)O1
InChIInChI=1S/C21H20ClN5O4/c1-10-9-27-16(11(2)31-10)21(18(28)25-20(30)26-19(21)29)6-12-5-13(7-24-17(12)27)15-4-3-14(22)8-23-15/h3-5,7-8,10-11,16H,6,9H2,1-2H3,(H2,25,26,28,29,30)/t10-,11+,16-/m1/s1
InChIKeyQNHXSQYPHTVPQR-OHUAYANFSA-N
MW441.88 g/mol
LogP1.69
Rot. Bonds1

About (6'aS,7'S,9'R)-3'-(5-chloro-2-pyridinyl)-7',9'-dimethylspiro[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)-3'-(5-chloro-2-pyridinyl)-7',9'-dimethylspiro[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 67318965) has the molecular formula C21H20ClN5O4 and a molecular weight of 441.88 g/mol. Its IUPAC name is (6'aS,7'S,9'R)-3'-(5-chloro-2-pyridinyl)-7',9'-dimethylspiro[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)-3'-(5-chloro-2-pyridinyl)-7',9'-dimethylspiro[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 CID67318965
Molecular FormulaC21H20ClN5O4
Molecular Weight441.88 g/mol
Exact Mass441.12
IUPAC Name(6'aS,7'S,9'R)-3'-(5-chloro-2-pyridinyl)-7',9'-dimethylspiro[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]1CN2c3ncc(-c4ccc(Cl)cn4)cc3CC3(C(=O)NC(=O)NC3=O)[C@H]2[C@H](C)O1
InChIInChI=1S/C21H20ClN5O4/c1-10-9-27-16(11(2)31-10)21(18(28)25-20(30)26-19(21)29)6-12-5-13(7-24-17(12)27)15-4-3-14(22)8-23-15/h3-5,7-8,10-11,16H,6,9H2,1-2H3,(H2,25,26,28,29,30)/t10-,11+,16-/m1/s1
InChIKeyQNHXSQYPHTVPQR-OHUAYANFSA-N
XLogP1.69
TPSA113.52 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds1
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500441.88
LogP ≤ 51.69
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze (6'aS,7'S,9'R)-3'-(5-chloro-2-pyridinyl)-7',9'-dimethylspiro[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

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of (6'aS,7'S,9'R)-3'-(5-chloro-2-pyridinyl)-7',9'-dimethylspiro[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)-3'-(5-chloro-2-pyridinyl)-7',9'-dimethylspiro[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 67318965) is (6'aS,7'S,9'R)-3'-(5-chloro-2-pyridinyl)-7',9'-dimethylspiro[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)-3'-(5-chloro-2-pyridinyl)-7',9'-dimethylspiro[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)-3'-(5-chloro-2-pyridinyl)-7',9'-dimethylspiro[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]1CN2c3ncc(-c4ccc(Cl)cn4)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)-3'-(5-chloro-2-pyridinyl)-7',9'-dimethylspiro[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 QNHXSQYPHTVPQR-OHUAYANFSA-N. The full InChI is InChI=1S/C21H20ClN5O4/c1-10-9-27-16(11(2)31-10)21(18(28)25-20(30)26-19(21)29)6-12-5-13(7-24-17(12)27)15-4-3-14(22)8-23-15/h3-5,7-8,10-11,16H,6,9H2,1-2H3,(H2,25,26,28,29,30)/t10-,11+,16-/m1/s1.
What are the key properties of (6'aS,7'S,9'R)-3'-(5-chloro-2-pyridinyl)-7',9'-dimethylspiro[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)-3'-(5-chloro-2-pyridinyl)-7',9'-dimethylspiro[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 441.88 g/mol, XLogP of 1.69, 1 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)-3'-(5-chloro-2-pyridinyl)-7',9'-dimethylspiro[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 67318965), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).