(2'R,4'S,4'aS)-N-[(3-chloro-4-fluorophenyl)methyl]-2',4'-dimethyl-2,4,6-trioxospiro[1,3-diazinane-5,5'-2,4,4a,6-tetrahydro-1H-[1,4]oxazino[4,3-a]quinoline]-8'-carboxamide

C25H24ClFN4O5 — CID 58847221

IUPAC(2'R,4'S,4'aS)-N-[(3-chloro-4-fluorophenyl)methyl]-2',4'-dimethyl-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]1CN2c3ccc(C(=O)NCc4ccc(F)c(Cl)c4)cc3CC3(C(=O)NC(=O)NC3=O)[C@H]2[C@H](C)O1
InChIInChI=1S/C25H24ClFN4O5/c1-12-11-31-19-6-4-15(21(32)28-10-14-3-5-18(27)17(26)7-14)8-16(19)9-25(20(31)13(2)36-12)22(33)29-24(35)30-23(25)34/h3-8,12-13,20H,9-11H2,1-2H3,(H,28,32)(H2,29,30,33,34,35)/t12-,13+,20-/m1/s1
InChIKeyPQIQAZXVZWMEBU-MTJIALIYSA-N
MW514.94 g/mol
LogP2.30
Rot. Bonds3

About (2'R,4'S,4'aS)-N-[(3-chloro-4-fluorophenyl)methyl]-2',4'-dimethyl-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]-2',4'-dimethyl-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 58847221) has the molecular formula C25H24ClFN4O5 and a molecular weight of 514.94 g/mol. Its IUPAC name is (2'R,4'S,4'aS)-N-[(3-chloro-4-fluorophenyl)methyl]-2',4'-dimethyl-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]-2',4'-dimethyl-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 CID58847221
Molecular FormulaC25H24ClFN4O5
Molecular Weight514.94 g/mol
Exact Mass514.14
IUPAC Name(2'R,4'S,4'aS)-N-[(3-chloro-4-fluorophenyl)methyl]-2',4'-dimethyl-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]1CN2c3ccc(C(=O)NCc4ccc(F)c(Cl)c4)cc3CC3(C(=O)NC(=O)NC3=O)[C@H]2[C@H](C)O1
InChIInChI=1S/C25H24ClFN4O5/c1-12-11-31-19-6-4-15(21(32)28-10-14-3-5-18(27)17(26)7-14)8-16(19)9-25(20(31)13(2)36-12)22(33)29-24(35)30-23(25)34/h3-8,12-13,20H,9-11H2,1-2H3,(H,28,32)(H2,29,30,33,34,35)/t12-,13+,20-/m1/s1
InChIKeyPQIQAZXVZWMEBU-MTJIALIYSA-N
XLogP2.30
TPSA116.84 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500514.94
LogP ≤ 52.30
H-Bond Donors ≤ 53
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]-2',4'-dimethyl-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]-2',4'-dimethyl-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]-2',4'-dimethyl-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 58847221) is (2'R,4'S,4'aS)-N-[(3-chloro-4-fluorophenyl)methyl]-2',4'-dimethyl-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]-2',4'-dimethyl-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]-2',4'-dimethyl-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]1CN2c3ccc(C(=O)NCc4ccc(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]-2',4'-dimethyl-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 PQIQAZXVZWMEBU-MTJIALIYSA-N. The full InChI is InChI=1S/C25H24ClFN4O5/c1-12-11-31-19-6-4-15(21(32)28-10-14-3-5-18(27)17(26)7-14)8-16(19)9-25(20(31)13(2)36-12)22(33)29-24(35)30-23(25)34/h3-8,12-13,20H,9-11H2,1-2H3,(H,28,32)(H2,29,30,33,34,35)/t12-,13+,20-/m1/s1.
What are the key properties of (2'R,4'S,4'aS)-N-[(3-chloro-4-fluorophenyl)methyl]-2',4'-dimethyl-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]-2',4'-dimethyl-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 514.94 g/mol, XLogP of 2.30, 3 rotatable bonds, 3 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]-2',4'-dimethyl-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 58847221), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).