dimethyl (3R,4aS)-3-(3-nitrophenyl)-3,4a-dihydro-[1,3]oxazino[3,2-a]quinoline-1,2-dicarboxylate

C22H18N2O7 — CID 102074625

IUPACdimethyl (3R,4aS)-3-(3-nitrophenyl)-3,4a-dihydro-[1,3]oxazino[3,2-a]quinoline-1,2-dicarboxylate
SMILESCOC(=O)C1=C(C(=O)OC)N2c3ccccc3C=C[C@@H]2O[C@@H]1c1cccc([N+](=O)[O-])c1
InChIInChI=1S/C22H18N2O7/c1-29-21(25)18-19(22(26)30-2)23-16-9-4-3-6-13(16)10-11-17(23)31-20(18)14-7-5-8-15(12-14)24(27)28/h3-12,17,20H,1-2H3/t17-,20+/m0/s1
InChIKeyFINDVZZTTFNHCX-FXAWDEMLSA-N
MW422.39 g/mol
LogP3.13
Rot. Bonds4

About dimethyl (3R,4aS)-3-(3-nitrophenyl)-3,4a-dihydro-[1,3]oxazino[3,2-a]quinoline-1,2-dicarboxylate

dimethyl (3R,4aS)-3-(3-nitrophenyl)-3,4a-dihydro-[1,3]oxazino[3,2-a]quinoline-1,2-dicarboxylate (PubChem CID 102074625) has the molecular formula C22H18N2O7 and a molecular weight of 422.39 g/mol. Its IUPAC name is dimethyl (3R,4aS)-3-(3-nitrophenyl)-3,4a-dihydro-[1,3]oxazino[3,2-a]quinoline-1,2-dicarboxylate.

Molecular Properties

Compound Namedimethyl (3R,4aS)-3-(3-nitrophenyl)-3,4a-dihydro-[1,3]oxazino[3,2-a]quinoline-1,2-dicarboxylate
PubChem CID102074625
Molecular FormulaC22H18N2O7
Molecular Weight422.39 g/mol
Exact Mass422.11
IUPAC Namedimethyl (3R,4aS)-3-(3-nitrophenyl)-3,4a-dihydro-[1,3]oxazino[3,2-a]quinoline-1,2-dicarboxylate
SMILESCOC(=O)C1=C(C(=O)OC)N2c3ccccc3C=C[C@@H]2O[C@@H]1c1cccc([N+](=O)[O-])c1
InChIInChI=1S/C22H18N2O7/c1-29-21(25)18-19(22(26)30-2)23-16-9-4-3-6-13(16)10-11-17(23)31-20(18)14-7-5-8-15(12-14)24(27)28/h3-12,17,20H,1-2H3/t17-,20+/m0/s1
InChIKeyFINDVZZTTFNHCX-FXAWDEMLSA-N
XLogP3.13
TPSA108.21 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500422.39
LogP ≤ 53.13
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', '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 dimethyl (3R,4aS)-3-(3-nitrophenyl)-3,4a-dihydro-[1,3]oxazino[3,2-a]quinoline-1,2-dicarboxylate?
The IUPAC name of dimethyl (3R,4aS)-3-(3-nitrophenyl)-3,4a-dihydro-[1,3]oxazino[3,2-a]quinoline-1,2-dicarboxylate (CID 102074625) is dimethyl (3R,4aS)-3-(3-nitrophenyl)-3,4a-dihydro-[1,3]oxazino[3,2-a]quinoline-1,2-dicarboxylate.
What is the SMILES notation for dimethyl (3R,4aS)-3-(3-nitrophenyl)-3,4a-dihydro-[1,3]oxazino[3,2-a]quinoline-1,2-dicarboxylate?
The canonical SMILES for dimethyl (3R,4aS)-3-(3-nitrophenyl)-3,4a-dihydro-[1,3]oxazino[3,2-a]quinoline-1,2-dicarboxylate is COC(=O)C1=C(C(=O)OC)N2c3ccccc3C=C[C@@H]2O[C@@H]1c1cccc([N+](=O)[O-])c1.
What is the InChIKey of dimethyl (3R,4aS)-3-(3-nitrophenyl)-3,4a-dihydro-[1,3]oxazino[3,2-a]quinoline-1,2-dicarboxylate?
The InChIKey is FINDVZZTTFNHCX-FXAWDEMLSA-N. The full InChI is InChI=1S/C22H18N2O7/c1-29-21(25)18-19(22(26)30-2)23-16-9-4-3-6-13(16)10-11-17(23)31-20(18)14-7-5-8-15(12-14)24(27)28/h3-12,17,20H,1-2H3/t17-,20+/m0/s1.
What are the key properties of dimethyl (3R,4aS)-3-(3-nitrophenyl)-3,4a-dihydro-[1,3]oxazino[3,2-a]quinoline-1,2-dicarboxylate?
dimethyl (3R,4aS)-3-(3-nitrophenyl)-3,4a-dihydro-[1,3]oxazino[3,2-a]quinoline-1,2-dicarboxylate has a molecular weight of 422.39 g/mol, XLogP of 3.13, 4 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl (3R,4aS)-3-(3-nitrophenyl)-3,4a-dihydro-[1,3]oxazino[3,2-a]quinoline-1,2-dicarboxylate is sourced from PubChem (CID 102074625), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).