1-[1-[(2'R,4'S,4'aS)-9',10'-difluoro-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'-yl]ethylideneamino]-3-phenylurea

C26H26F2N6O5 — CID 91051841

IUPAC1-[1-[(2'R,4'S,4'aS)-9',10'-difluoro-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'-yl]ethylideneamino]-3-phenylurea
SMILESCC(=NNC(=O)Nc1ccccc1)c1cc2c(c(F)c1F)N1C[C@@H](C)O[C@@H](C)[C@@H]1C1(C2)C(=O)NC(=O)NC1=O
InChIInChI=1S/C26H26F2N6O5/c1-12-11-34-20-15(10-26(21(34)14(3)39-12)22(35)30-24(37)31-23(26)36)9-17(18(27)19(20)28)13(2)32-33-25(38)29-16-7-5-4-6-8-16/h4-9,12,14,21H,10-11H2,1-3H3,(H2,29,33,38)(H2,30,31,35,36,37)/t12-,14+,21-/m1/s1
InChIKeyFUSBDYJYSMOYBJ-BRZCCTTDSA-N
MW540.53 g/mol
LogP2.40
Rot. Bonds3

About 1-[1-[(2'R,4'S,4'aS)-9',10'-difluoro-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'-yl]ethylideneamino]-3-phenylurea

1-[1-[(2'R,4'S,4'aS)-9',10'-difluoro-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'-yl]ethylideneamino]-3-phenylurea (PubChem CID 91051841) has the molecular formula C26H26F2N6O5 and a molecular weight of 540.53 g/mol. Its IUPAC name is 1-[1-[(2'R,4'S,4'aS)-9',10'-difluoro-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'-yl]ethylideneamino]-3-phenylurea.

Molecular Properties

Compound Name1-[1-[(2'R,4'S,4'aS)-9',10'-difluoro-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'-yl]ethylideneamino]-3-phenylurea
PubChem CID91051841
Molecular FormulaC26H26F2N6O5
Molecular Weight540.53 g/mol
Exact Mass540.19
IUPAC Name1-[1-[(2'R,4'S,4'aS)-9',10'-difluoro-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'-yl]ethylideneamino]-3-phenylurea
SMILESCC(=NNC(=O)Nc1ccccc1)c1cc2c(c(F)c1F)N1C[C@@H](C)O[C@@H](C)[C@@H]1C1(C2)C(=O)NC(=O)NC1=O
InChIInChI=1S/C26H26F2N6O5/c1-12-11-34-20-15(10-26(21(34)14(3)39-12)22(35)30-24(37)31-23(26)36)9-17(18(27)19(20)28)13(2)32-33-25(38)29-16-7-5-4-6-8-16/h4-9,12,14,21H,10-11H2,1-3H3,(H2,29,33,38)(H2,30,31,35,36,37)/t12-,14+,21-/m1/s1
InChIKeyFUSBDYJYSMOYBJ-BRZCCTTDSA-N
XLogP2.40
TPSA141.23 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500540.53
LogP ≤ 52.40
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-[1-[(2'R,4'S,4'aS)-9',10'-difluoro-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'-yl]ethylideneamino]-3-phenylurea?
The IUPAC name of 1-[1-[(2'R,4'S,4'aS)-9',10'-difluoro-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'-yl]ethylideneamino]-3-phenylurea (CID 91051841) is 1-[1-[(2'R,4'S,4'aS)-9',10'-difluoro-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'-yl]ethylideneamino]-3-phenylurea.
What is the SMILES notation for 1-[1-[(2'R,4'S,4'aS)-9',10'-difluoro-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'-yl]ethylideneamino]-3-phenylurea?
The canonical SMILES for 1-[1-[(2'R,4'S,4'aS)-9',10'-difluoro-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'-yl]ethylideneamino]-3-phenylurea is CC(=NNC(=O)Nc1ccccc1)c1cc2c(c(F)c1F)N1C[C@@H](C)O[C@@H](C)[C@@H]1C1(C2)C(=O)NC(=O)NC1=O.
What is the InChIKey of 1-[1-[(2'R,4'S,4'aS)-9',10'-difluoro-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'-yl]ethylideneamino]-3-phenylurea?
The InChIKey is FUSBDYJYSMOYBJ-BRZCCTTDSA-N. The full InChI is InChI=1S/C26H26F2N6O5/c1-12-11-34-20-15(10-26(21(34)14(3)39-12)22(35)30-24(37)31-23(26)36)9-17(18(27)19(20)28)13(2)32-33-25(38)29-16-7-5-4-6-8-16/h4-9,12,14,21H,10-11H2,1-3H3,(H2,29,33,38)(H2,30,31,35,36,37)/t12-,14+,21-/m1/s1.
What are the key properties of 1-[1-[(2'R,4'S,4'aS)-9',10'-difluoro-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'-yl]ethylideneamino]-3-phenylurea?
1-[1-[(2'R,4'S,4'aS)-9',10'-difluoro-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'-yl]ethylideneamino]-3-phenylurea has a molecular weight of 540.53 g/mol, XLogP of 2.40, 3 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[1-[(2'R,4'S,4'aS)-9',10'-difluoro-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'-yl]ethylideneamino]-3-phenylurea is sourced from PubChem (CID 91051841), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).