(2'R,4'S,4'aS)-N-[(3-chloro-4-fluorophenyl)methyl]-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

C26H25ClF2N4O5 — CID 58847046

IUPAC(2'R,4'S,4'aS)-N-[(3-chloro-4-fluorophenyl)methyl]-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)Cc4ccc(F)c(Cl)c4)cc3CC3(C(=O)NC(=O)NC3=O)[C@H]2[C@H](C)O1
InChIInChI=1S/C26H25ClF2N4O5/c1-12-10-33-20-16(9-26(21(33)13(2)38-12)23(35)30-25(37)31-24(26)36)7-15(8-19(20)29)22(34)32(3)11-14-4-5-18(28)17(27)6-14/h4-8,12-13,21H,9-11H2,1-3H3,(H2,30,31,35,36,37)/t12-,13+,21-/m1/s1
InChIKeyZMMKQVFDLMYJTC-RRMDADRESA-N
MW546.96 g/mol
LogP2.78
Rot. Bonds3

About (2'R,4'S,4'aS)-N-[(3-chloro-4-fluorophenyl)methyl]-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-[(3-chloro-4-fluorophenyl)methyl]-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 58847046) has the molecular formula C26H25ClF2N4O5 and a molecular weight of 546.96 g/mol. Its IUPAC name is (2'R,4'S,4'aS)-N-[(3-chloro-4-fluorophenyl)methyl]-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-[(3-chloro-4-fluorophenyl)methyl]-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 CID58847046
Molecular FormulaC26H25ClF2N4O5
Molecular Weight546.96 g/mol
Exact Mass546.15
IUPAC Name(2'R,4'S,4'aS)-N-[(3-chloro-4-fluorophenyl)methyl]-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)Cc4ccc(F)c(Cl)c4)cc3CC3(C(=O)NC(=O)NC3=O)[C@H]2[C@H](C)O1
InChIInChI=1S/C26H25ClF2N4O5/c1-12-10-33-20-16(9-26(21(33)13(2)38-12)23(35)30-25(37)31-24(26)36)7-15(8-19(20)29)22(34)32(3)11-14-4-5-18(28)17(27)6-14/h4-8,12-13,21H,9-11H2,1-3H3,(H2,30,31,35,36,37)/t12-,13+,21-/m1/s1
InChIKeyZMMKQVFDLMYJTC-RRMDADRESA-N
XLogP2.78
TPSA108.05 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500546.96
LogP ≤ 52.78
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-[(3-chloro-4-fluorophenyl)methyl]-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-[(3-chloro-4-fluorophenyl)methyl]-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-[(3-chloro-4-fluorophenyl)methyl]-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 58847046) is (2'R,4'S,4'aS)-N-[(3-chloro-4-fluorophenyl)methyl]-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-[(3-chloro-4-fluorophenyl)methyl]-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-[(3-chloro-4-fluorophenyl)methyl]-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)Cc4ccc(F)c(Cl)c4)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-[(3-chloro-4-fluorophenyl)methyl]-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 ZMMKQVFDLMYJTC-RRMDADRESA-N. The full InChI is InChI=1S/C26H25ClF2N4O5/c1-12-10-33-20-16(9-26(21(33)13(2)38-12)23(35)30-25(37)31-24(26)36)7-15(8-19(20)29)22(34)32(3)11-14-4-5-18(28)17(27)6-14/h4-8,12-13,21H,9-11H2,1-3H3,(H2,30,31,35,36,37)/t12-,13+,21-/m1/s1.
What are the key properties of (2'R,4'S,4'aS)-N-[(3-chloro-4-fluorophenyl)methyl]-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-[(3-chloro-4-fluorophenyl)methyl]-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 546.96 g/mol, XLogP of 2.78, 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-[(3-chloro-4-fluorophenyl)methyl]-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 58847046), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).