(2'R,4'S,4'aS)-N-benzyl-10'-fluoro-N,2',4'-trimethyl-2,4,6-trioxospiro[1,3-diazinane-5,5'-2,4,4a,6-tetrahydro-1H-[1,4]oxazino[4,3-a]quinoline]-8'-carboxamide

C26H27FN4O5 — CID 58847116

IUPAC(2'R,4'S,4'aS)-N-benzyl-10'-fluoro-N,2',4'-trimethyl-2,4,6-trioxospiro[1,3-diazinane-5,5'-2,4,4a,6-tetrahydro-1H-[1,4]oxazino[4,3-a]quinoline]-8'-carboxamide
SMILESC[C@@H]1CN2c3c(F)cc(C(=O)N(C)Cc4ccccc4)cc3CC3(C(=O)NC(=O)NC3=O)[C@H]2[C@H](C)O1
InChIInChI=1S/C26H27FN4O5/c1-14-12-31-20-18(11-26(21(31)15(2)36-14)23(33)28-25(35)29-24(26)34)9-17(10-19(20)27)22(32)30(3)13-16-7-5-4-6-8-16/h4-10,14-15,21H,11-13H2,1-3H3,(H2,28,29,33,34,35)/t14-,15+,21-/m1/s1
InChIKeyVIIWWIVFUSYONN-LRAJWGHMSA-N
MW494.52 g/mol
LogP1.99
Rot. Bonds3

About (2'R,4'S,4'aS)-N-benzyl-10'-fluoro-N,2',4'-trimethyl-2,4,6-trioxospiro[1,3-diazinane-5,5'-2,4,4a,6-tetrahydro-1H-[1,4]oxazino[4,3-a]quinoline]-8'-carboxamide

(2'R,4'S,4'aS)-N-benzyl-10'-fluoro-N,2',4'-trimethyl-2,4,6-trioxospiro[1,3-diazinane-5,5'-2,4,4a,6-tetrahydro-1H-[1,4]oxazino[4,3-a]quinoline]-8'-carboxamide (PubChem CID 58847116) has the molecular formula C26H27FN4O5 and a molecular weight of 494.52 g/mol. Its IUPAC name is (2'R,4'S,4'aS)-N-benzyl-10'-fluoro-N,2',4'-trimethyl-2,4,6-trioxospiro[1,3-diazinane-5,5'-2,4,4a,6-tetrahydro-1H-[1,4]oxazino[4,3-a]quinoline]-8'-carboxamide.

Molecular Properties

Compound Name(2'R,4'S,4'aS)-N-benzyl-10'-fluoro-N,2',4'-trimethyl-2,4,6-trioxospiro[1,3-diazinane-5,5'-2,4,4a,6-tetrahydro-1H-[1,4]oxazino[4,3-a]quinoline]-8'-carboxamide
PubChem CID58847116
Molecular FormulaC26H27FN4O5
Molecular Weight494.52 g/mol
Exact Mass494.20
IUPAC Name(2'R,4'S,4'aS)-N-benzyl-10'-fluoro-N,2',4'-trimethyl-2,4,6-trioxospiro[1,3-diazinane-5,5'-2,4,4a,6-tetrahydro-1H-[1,4]oxazino[4,3-a]quinoline]-8'-carboxamide
SMILESC[C@@H]1CN2c3c(F)cc(C(=O)N(C)Cc4ccccc4)cc3CC3(C(=O)NC(=O)NC3=O)[C@H]2[C@H](C)O1
InChIInChI=1S/C26H27FN4O5/c1-14-12-31-20-18(11-26(21(31)15(2)36-14)23(33)28-25(35)29-24(26)34)9-17(10-19(20)27)22(32)30(3)13-16-7-5-4-6-8-16/h4-10,14-15,21H,11-13H2,1-3H3,(H2,28,29,33,34,35)/t14-,15+,21-/m1/s1
InChIKeyVIIWWIVFUSYONN-LRAJWGHMSA-N
XLogP1.99
TPSA108.05 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500494.52
LogP ≤ 51.99
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze (2'R,4'S,4'aS)-N-benzyl-10'-fluoro-N,2',4'-trimethyl-2,4,6-trioxospiro[1,3-diazinane-5,5'-2,4,4a,6-tetrahydro-1H-[1,4]oxazino[4,3-a]quinoline]-8'-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of (2'R,4'S,4'aS)-N-benzyl-10'-fluoro-N,2',4'-trimethyl-2,4,6-trioxospiro[1,3-diazinane-5,5'-2,4,4a,6-tetrahydro-1H-[1,4]oxazino[4,3-a]quinoline]-8'-carboxamide?
The IUPAC name of (2'R,4'S,4'aS)-N-benzyl-10'-fluoro-N,2',4'-trimethyl-2,4,6-trioxospiro[1,3-diazinane-5,5'-2,4,4a,6-tetrahydro-1H-[1,4]oxazino[4,3-a]quinoline]-8'-carboxamide (CID 58847116) is (2'R,4'S,4'aS)-N-benzyl-10'-fluoro-N,2',4'-trimethyl-2,4,6-trioxospiro[1,3-diazinane-5,5'-2,4,4a,6-tetrahydro-1H-[1,4]oxazino[4,3-a]quinoline]-8'-carboxamide.
What is the SMILES notation for (2'R,4'S,4'aS)-N-benzyl-10'-fluoro-N,2',4'-trimethyl-2,4,6-trioxospiro[1,3-diazinane-5,5'-2,4,4a,6-tetrahydro-1H-[1,4]oxazino[4,3-a]quinoline]-8'-carboxamide?
The canonical SMILES for (2'R,4'S,4'aS)-N-benzyl-10'-fluoro-N,2',4'-trimethyl-2,4,6-trioxospiro[1,3-diazinane-5,5'-2,4,4a,6-tetrahydro-1H-[1,4]oxazino[4,3-a]quinoline]-8'-carboxamide is C[C@@H]1CN2c3c(F)cc(C(=O)N(C)Cc4ccccc4)cc3CC3(C(=O)NC(=O)NC3=O)[C@H]2[C@H](C)O1.
What is the InChIKey of (2'R,4'S,4'aS)-N-benzyl-10'-fluoro-N,2',4'-trimethyl-2,4,6-trioxospiro[1,3-diazinane-5,5'-2,4,4a,6-tetrahydro-1H-[1,4]oxazino[4,3-a]quinoline]-8'-carboxamide?
The InChIKey is VIIWWIVFUSYONN-LRAJWGHMSA-N. The full InChI is InChI=1S/C26H27FN4O5/c1-14-12-31-20-18(11-26(21(31)15(2)36-14)23(33)28-25(35)29-24(26)34)9-17(10-19(20)27)22(32)30(3)13-16-7-5-4-6-8-16/h4-10,14-15,21H,11-13H2,1-3H3,(H2,28,29,33,34,35)/t14-,15+,21-/m1/s1.
What are the key properties of (2'R,4'S,4'aS)-N-benzyl-10'-fluoro-N,2',4'-trimethyl-2,4,6-trioxospiro[1,3-diazinane-5,5'-2,4,4a,6-tetrahydro-1H-[1,4]oxazino[4,3-a]quinoline]-8'-carboxamide?
(2'R,4'S,4'aS)-N-benzyl-10'-fluoro-N,2',4'-trimethyl-2,4,6-trioxospiro[1,3-diazinane-5,5'-2,4,4a,6-tetrahydro-1H-[1,4]oxazino[4,3-a]quinoline]-8'-carboxamide has a molecular weight of 494.52 g/mol, XLogP of 1.99, 3 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2'R,4'S,4'aS)-N-benzyl-10'-fluoro-N,2',4'-trimethyl-2,4,6-trioxospiro[1,3-diazinane-5,5'-2,4,4a,6-tetrahydro-1H-[1,4]oxazino[4,3-a]quinoline]-8'-carboxamide is sourced from PubChem (CID 58847116), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).