dimethyl (2R,13bR)-2-(4-nitrophenyl)-2,13b-dihydro-[1,3]oxazino[3,2-f]phenanthridine-3,4-dicarboxylate

C26H20N2O7 — CID 53343310

IUPACdimethyl (2R,13bR)-2-(4-nitrophenyl)-2,13b-dihydro-[1,3]oxazino[3,2-f]phenanthridine-3,4-dicarboxylate
SMILESCOC(=O)C1=C(C(=O)OC)N2c3ccccc3-c3ccccc3[C@H]2O[C@@H]1c1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C26H20N2O7/c1-33-25(29)21-22(26(30)34-2)27-20-10-6-5-8-18(20)17-7-3-4-9-19(17)24(27)35-23(21)15-11-13-16(14-12-15)28(31)32/h3-14,23-24H,1-2H3/t23-,24-/m1/s1
InChIKeySQQSNDSDRRPWPF-DNQXCXABSA-N
MW472.45 g/mol
LogP4.45
Rot. Bonds4

About dimethyl (2R,13bR)-2-(4-nitrophenyl)-2,13b-dihydro-[1,3]oxazino[3,2-f]phenanthridine-3,4-dicarboxylate

dimethyl (2R,13bR)-2-(4-nitrophenyl)-2,13b-dihydro-[1,3]oxazino[3,2-f]phenanthridine-3,4-dicarboxylate (PubChem CID 53343310) has the molecular formula C26H20N2O7 and a molecular weight of 472.45 g/mol. Its IUPAC name is dimethyl (2R,13bR)-2-(4-nitrophenyl)-2,13b-dihydro-[1,3]oxazino[3,2-f]phenanthridine-3,4-dicarboxylate.

Molecular Properties

Compound Namedimethyl (2R,13bR)-2-(4-nitrophenyl)-2,13b-dihydro-[1,3]oxazino[3,2-f]phenanthridine-3,4-dicarboxylate
PubChem CID53343310
Molecular FormulaC26H20N2O7
Molecular Weight472.45 g/mol
Exact Mass472.13
IUPAC Namedimethyl (2R,13bR)-2-(4-nitrophenyl)-2,13b-dihydro-[1,3]oxazino[3,2-f]phenanthridine-3,4-dicarboxylate
SMILESCOC(=O)C1=C(C(=O)OC)N2c3ccccc3-c3ccccc3[C@H]2O[C@@H]1c1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C26H20N2O7/c1-33-25(29)21-22(26(30)34-2)27-20-10-6-5-8-18(20)17-7-3-4-9-19(17)24(27)35-23(21)15-11-13-16(14-12-15)28(31)32/h3-14,23-24H,1-2H3/t23-,24-/m1/s1
InChIKeySQQSNDSDRRPWPF-DNQXCXABSA-N
XLogP4.45
TPSA108.21 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500472.45
LogP ≤ 54.45
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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Related Compounds

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Frequently Asked Questions

What is the IUPAC name of dimethyl (2R,13bR)-2-(4-nitrophenyl)-2,13b-dihydro-[1,3]oxazino[3,2-f]phenanthridine-3,4-dicarboxylate?
The IUPAC name of dimethyl (2R,13bR)-2-(4-nitrophenyl)-2,13b-dihydro-[1,3]oxazino[3,2-f]phenanthridine-3,4-dicarboxylate (CID 53343310) is dimethyl (2R,13bR)-2-(4-nitrophenyl)-2,13b-dihydro-[1,3]oxazino[3,2-f]phenanthridine-3,4-dicarboxylate.
What is the SMILES notation for dimethyl (2R,13bR)-2-(4-nitrophenyl)-2,13b-dihydro-[1,3]oxazino[3,2-f]phenanthridine-3,4-dicarboxylate?
The canonical SMILES for dimethyl (2R,13bR)-2-(4-nitrophenyl)-2,13b-dihydro-[1,3]oxazino[3,2-f]phenanthridine-3,4-dicarboxylate is COC(=O)C1=C(C(=O)OC)N2c3ccccc3-c3ccccc3[C@H]2O[C@@H]1c1ccc([N+](=O)[O-])cc1.
What is the InChIKey of dimethyl (2R,13bR)-2-(4-nitrophenyl)-2,13b-dihydro-[1,3]oxazino[3,2-f]phenanthridine-3,4-dicarboxylate?
The InChIKey is SQQSNDSDRRPWPF-DNQXCXABSA-N. The full InChI is InChI=1S/C26H20N2O7/c1-33-25(29)21-22(26(30)34-2)27-20-10-6-5-8-18(20)17-7-3-4-9-19(17)24(27)35-23(21)15-11-13-16(14-12-15)28(31)32/h3-14,23-24H,1-2H3/t23-,24-/m1/s1.
What are the key properties of dimethyl (2R,13bR)-2-(4-nitrophenyl)-2,13b-dihydro-[1,3]oxazino[3,2-f]phenanthridine-3,4-dicarboxylate?
dimethyl (2R,13bR)-2-(4-nitrophenyl)-2,13b-dihydro-[1,3]oxazino[3,2-f]phenanthridine-3,4-dicarboxylate has a molecular weight of 472.45 g/mol, XLogP of 4.45, 4 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl (2R,13bR)-2-(4-nitrophenyl)-2,13b-dihydro-[1,3]oxazino[3,2-f]phenanthridine-3,4-dicarboxylate is sourced from PubChem (CID 53343310), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).