(1R,1aR)-2-[4-(difluoromethoxy)phenyl]-5,6-dimethyl-1-(4-nitrophenyl)-1,1a-dihydroazirino[1,2-a]quinoxaline

C24H19F2N3O3 — CID 27307962

IUPAC(1R,1aR)-2-[4-(difluoromethoxy)phenyl]-5,6-dimethyl-1-(4-nitrophenyl)-1,1a-dihydroazirino[1,2-a]quinoxaline
SMILESCc1cc2c(cc1C)N1[C@H](c3ccc([N+](=O)[O-])cc3)[C@@H]1C(c1ccc(OC(F)F)cc1)=N2
InChIInChI=1S/C24H19F2N3O3/c1-13-11-19-20(12-14(13)2)28-22(16-3-7-17(8-4-16)29(30)31)23(28)21(27-19)15-5-9-18(10-6-15)32-24(25)26/h3-12,22-24H,1-2H3/t22-,23+,28?/m1/s1
InChIKeyPKCRTIILKUFSJZ-UNFSCDGZSA-N
MW435.43 g/mol
LogP5.88
Rot. Bonds5

About (1R,1aR)-2-[4-(difluoromethoxy)phenyl]-5,6-dimethyl-1-(4-nitrophenyl)-1,1a-dihydroazirino[1,2-a]quinoxaline

(1R,1aR)-2-[4-(difluoromethoxy)phenyl]-5,6-dimethyl-1-(4-nitrophenyl)-1,1a-dihydroazirino[1,2-a]quinoxaline (PubChem CID 27307962) has the molecular formula C24H19F2N3O3 and a molecular weight of 435.43 g/mol. Its IUPAC name is (1R,1aR)-2-[4-(difluoromethoxy)phenyl]-5,6-dimethyl-1-(4-nitrophenyl)-1,1a-dihydroazirino[1,2-a]quinoxaline.

Molecular Properties

Compound Name(1R,1aR)-2-[4-(difluoromethoxy)phenyl]-5,6-dimethyl-1-(4-nitrophenyl)-1,1a-dihydroazirino[1,2-a]quinoxaline
PubChem CID27307962
Molecular FormulaC24H19F2N3O3
Molecular Weight435.43 g/mol
Exact Mass435.14
IUPAC Name(1R,1aR)-2-[4-(difluoromethoxy)phenyl]-5,6-dimethyl-1-(4-nitrophenyl)-1,1a-dihydroazirino[1,2-a]quinoxaline
SMILESCc1cc2c(cc1C)N1[C@H](c3ccc([N+](=O)[O-])cc3)[C@@H]1C(c1ccc(OC(F)F)cc1)=N2
InChIInChI=1S/C24H19F2N3O3/c1-13-11-19-20(12-14(13)2)28-22(16-3-7-17(8-4-16)29(30)31)23(28)21(27-19)15-5-9-18(10-6-15)32-24(25)26/h3-12,22-24H,1-2H3/t22-,23+,28?/m1/s1
InChIKeyPKCRTIILKUFSJZ-UNFSCDGZSA-N
XLogP5.88
TPSA67.74 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500435.43
LogP ≤ 55.88
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (1R,1aR)-2-[4-(difluoromethoxy)phenyl]-5,6-dimethyl-1-(4-nitrophenyl)-1,1a-dihydroazirino[1,2-a]quinoxaline?
The IUPAC name of (1R,1aR)-2-[4-(difluoromethoxy)phenyl]-5,6-dimethyl-1-(4-nitrophenyl)-1,1a-dihydroazirino[1,2-a]quinoxaline (CID 27307962) is (1R,1aR)-2-[4-(difluoromethoxy)phenyl]-5,6-dimethyl-1-(4-nitrophenyl)-1,1a-dihydroazirino[1,2-a]quinoxaline.
What is the SMILES notation for (1R,1aR)-2-[4-(difluoromethoxy)phenyl]-5,6-dimethyl-1-(4-nitrophenyl)-1,1a-dihydroazirino[1,2-a]quinoxaline?
The canonical SMILES for (1R,1aR)-2-[4-(difluoromethoxy)phenyl]-5,6-dimethyl-1-(4-nitrophenyl)-1,1a-dihydroazirino[1,2-a]quinoxaline is Cc1cc2c(cc1C)N1[C@H](c3ccc([N+](=O)[O-])cc3)[C@@H]1C(c1ccc(OC(F)F)cc1)=N2.
What is the InChIKey of (1R,1aR)-2-[4-(difluoromethoxy)phenyl]-5,6-dimethyl-1-(4-nitrophenyl)-1,1a-dihydroazirino[1,2-a]quinoxaline?
The InChIKey is PKCRTIILKUFSJZ-UNFSCDGZSA-N. The full InChI is InChI=1S/C24H19F2N3O3/c1-13-11-19-20(12-14(13)2)28-22(16-3-7-17(8-4-16)29(30)31)23(28)21(27-19)15-5-9-18(10-6-15)32-24(25)26/h3-12,22-24H,1-2H3/t22-,23+,28?/m1/s1.
What are the key properties of (1R,1aR)-2-[4-(difluoromethoxy)phenyl]-5,6-dimethyl-1-(4-nitrophenyl)-1,1a-dihydroazirino[1,2-a]quinoxaline?
(1R,1aR)-2-[4-(difluoromethoxy)phenyl]-5,6-dimethyl-1-(4-nitrophenyl)-1,1a-dihydroazirino[1,2-a]quinoxaline has a molecular weight of 435.43 g/mol, XLogP of 5.88, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,1aR)-2-[4-(difluoromethoxy)phenyl]-5,6-dimethyl-1-(4-nitrophenyl)-1,1a-dihydroazirino[1,2-a]quinoxaline is sourced from PubChem (CID 27307962), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).