(6'aR,7'R)-3'-bromo-7',9'-dimethylspiro[1,3-diazinane-5,6'-5,6a,7,8,9,10-hexahydropyrido[1,2-a][1,8]naphthyridine]-2,4,6-trione

C17H19BrN4O3 — CID 25204487

IUPAC(6'aR,7'R)-3'-bromo-7',9'-dimethylspiro[1,3-diazinane-5,6'-5,6a,7,8,9,10-hexahydropyrido[1,2-a][1,8]naphthyridine]-2,4,6-trione
SMILESCC1C[C@@H](C)[C@H]2N(C1)c1ncc(Br)cc1CC21C(=O)NC(=O)NC1=O
InChIInChI=1S/C17H19BrN4O3/c1-8-3-9(2)12-17(14(23)20-16(25)21-15(17)24)5-10-4-11(18)6-19-13(10)22(12)7-8/h4,6,8-9,12H,3,5,7H2,1-2H3,(H2,20,21,23,24,25)/t8?,9-,12-/m1/s1
InChIKeyPQFMGKVLTMJSDJ-LHYZIERNSA-N
MW407.27 g/mol
LogP1.60
Rot. Bonds

About (6'aR,7'R)-3'-bromo-7',9'-dimethylspiro[1,3-diazinane-5,6'-5,6a,7,8,9,10-hexahydropyrido[1,2-a][1,8]naphthyridine]-2,4,6-trione

(6'aR,7'R)-3'-bromo-7',9'-dimethylspiro[1,3-diazinane-5,6'-5,6a,7,8,9,10-hexahydropyrido[1,2-a][1,8]naphthyridine]-2,4,6-trione (PubChem CID 25204487) has the molecular formula C17H19BrN4O3 and a molecular weight of 407.27 g/mol. Its IUPAC name is (6'aR,7'R)-3'-bromo-7',9'-dimethylspiro[1,3-diazinane-5,6'-5,6a,7,8,9,10-hexahydropyrido[1,2-a][1,8]naphthyridine]-2,4,6-trione.

Molecular Properties

Compound Name(6'aR,7'R)-3'-bromo-7',9'-dimethylspiro[1,3-diazinane-5,6'-5,6a,7,8,9,10-hexahydropyrido[1,2-a][1,8]naphthyridine]-2,4,6-trione
PubChem CID25204487
Molecular FormulaC17H19BrN4O3
Molecular Weight407.27 g/mol
Exact Mass406.06
IUPAC Name(6'aR,7'R)-3'-bromo-7',9'-dimethylspiro[1,3-diazinane-5,6'-5,6a,7,8,9,10-hexahydropyrido[1,2-a][1,8]naphthyridine]-2,4,6-trione
SMILESCC1C[C@@H](C)[C@H]2N(C1)c1ncc(Br)cc1CC21C(=O)NC(=O)NC1=O
InChIInChI=1S/C17H19BrN4O3/c1-8-3-9(2)12-17(14(23)20-16(25)21-15(17)24)5-10-4-11(18)6-19-13(10)22(12)7-8/h4,6,8-9,12H,3,5,7H2,1-2H3,(H2,20,21,23,24,25)/t8?,9-,12-/m1/s1
InChIKeyPQFMGKVLTMJSDJ-LHYZIERNSA-N
XLogP1.60
TPSA91.40 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500407.27
LogP ≤ 51.60
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze (6'aR,7'R)-3'-bromo-7',9'-dimethylspiro[1,3-diazinane-5,6'-5,6a,7,8,9,10-hexahydropyrido[1,2-a][1,8]naphthyridine]-2,4,6-trione with MolForge

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Frequently Asked Questions

What is the IUPAC name of (6'aR,7'R)-3'-bromo-7',9'-dimethylspiro[1,3-diazinane-5,6'-5,6a,7,8,9,10-hexahydropyrido[1,2-a][1,8]naphthyridine]-2,4,6-trione?
The IUPAC name of (6'aR,7'R)-3'-bromo-7',9'-dimethylspiro[1,3-diazinane-5,6'-5,6a,7,8,9,10-hexahydropyrido[1,2-a][1,8]naphthyridine]-2,4,6-trione (CID 25204487) is (6'aR,7'R)-3'-bromo-7',9'-dimethylspiro[1,3-diazinane-5,6'-5,6a,7,8,9,10-hexahydropyrido[1,2-a][1,8]naphthyridine]-2,4,6-trione.
What is the SMILES notation for (6'aR,7'R)-3'-bromo-7',9'-dimethylspiro[1,3-diazinane-5,6'-5,6a,7,8,9,10-hexahydropyrido[1,2-a][1,8]naphthyridine]-2,4,6-trione?
The canonical SMILES for (6'aR,7'R)-3'-bromo-7',9'-dimethylspiro[1,3-diazinane-5,6'-5,6a,7,8,9,10-hexahydropyrido[1,2-a][1,8]naphthyridine]-2,4,6-trione is CC1C[C@@H](C)[C@H]2N(C1)c1ncc(Br)cc1CC21C(=O)NC(=O)NC1=O.
What is the InChIKey of (6'aR,7'R)-3'-bromo-7',9'-dimethylspiro[1,3-diazinane-5,6'-5,6a,7,8,9,10-hexahydropyrido[1,2-a][1,8]naphthyridine]-2,4,6-trione?
The InChIKey is PQFMGKVLTMJSDJ-LHYZIERNSA-N. The full InChI is InChI=1S/C17H19BrN4O3/c1-8-3-9(2)12-17(14(23)20-16(25)21-15(17)24)5-10-4-11(18)6-19-13(10)22(12)7-8/h4,6,8-9,12H,3,5,7H2,1-2H3,(H2,20,21,23,24,25)/t8?,9-,12-/m1/s1.
What are the key properties of (6'aR,7'R)-3'-bromo-7',9'-dimethylspiro[1,3-diazinane-5,6'-5,6a,7,8,9,10-hexahydropyrido[1,2-a][1,8]naphthyridine]-2,4,6-trione?
(6'aR,7'R)-3'-bromo-7',9'-dimethylspiro[1,3-diazinane-5,6'-5,6a,7,8,9,10-hexahydropyrido[1,2-a][1,8]naphthyridine]-2,4,6-trione has a molecular weight of 407.27 g/mol, XLogP of 1.60, 0 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (6'aR,7'R)-3'-bromo-7',9'-dimethylspiro[1,3-diazinane-5,6'-5,6a,7,8,9,10-hexahydropyrido[1,2-a][1,8]naphthyridine]-2,4,6-trione is sourced from PubChem (CID 25204487), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).