(2R)-4-(4-benzoyl-2-nitrophenyl)-2,3-dihydro-1,4-benzoxazine-2-carboxamide

C22H17N3O5 — CID 9108465

IUPAC(2R)-4-(4-benzoyl-2-nitrophenyl)-2,3-dihydro-1,4-benzoxazine-2-carboxamide
SMILESNC(=O)[C@H]1CN(c2ccc(C(=O)c3ccccc3)cc2[N+](=O)[O-])c2ccccc2O1
InChIInChI=1S/C22H17N3O5/c23-22(27)20-13-24(17-8-4-5-9-19(17)30-20)16-11-10-15(12-18(16)25(28)29)21(26)14-6-2-1-3-7-14/h1-12,20H,13H2,(H2,23,27)/t20-/m1/s1
InChIKeyGJCYDVPQALSHQZ-HXUWFJFHSA-N
MW403.39 g/mol
LogP3.21
Rot. Bonds5

About (2R)-4-(4-benzoyl-2-nitrophenyl)-2,3-dihydro-1,4-benzoxazine-2-carboxamide

(2R)-4-(4-benzoyl-2-nitrophenyl)-2,3-dihydro-1,4-benzoxazine-2-carboxamide (PubChem CID 9108465) has the molecular formula C22H17N3O5 and a molecular weight of 403.39 g/mol. Its IUPAC name is (2R)-4-(4-benzoyl-2-nitrophenyl)-2,3-dihydro-1,4-benzoxazine-2-carboxamide.

Molecular Properties

Compound Name(2R)-4-(4-benzoyl-2-nitrophenyl)-2,3-dihydro-1,4-benzoxazine-2-carboxamide
PubChem CID9108465
Molecular FormulaC22H17N3O5
Molecular Weight403.39 g/mol
Exact Mass403.12
IUPAC Name(2R)-4-(4-benzoyl-2-nitrophenyl)-2,3-dihydro-1,4-benzoxazine-2-carboxamide
SMILESNC(=O)[C@H]1CN(c2ccc(C(=O)c3ccccc3)cc2[N+](=O)[O-])c2ccccc2O1
InChIInChI=1S/C22H17N3O5/c23-22(27)20-13-24(17-8-4-5-9-19(17)30-20)16-11-10-15(12-18(16)25(28)29)21(26)14-6-2-1-3-7-14/h1-12,20H,13H2,(H2,23,27)/t20-/m1/s1
InChIKeyGJCYDVPQALSHQZ-HXUWFJFHSA-N
XLogP3.21
TPSA115.77 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500403.39
LogP ≤ 53.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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 (2R)-4-(4-benzoyl-2-nitrophenyl)-2,3-dihydro-1,4-benzoxazine-2-carboxamide?
The IUPAC name of (2R)-4-(4-benzoyl-2-nitrophenyl)-2,3-dihydro-1,4-benzoxazine-2-carboxamide (CID 9108465) is (2R)-4-(4-benzoyl-2-nitrophenyl)-2,3-dihydro-1,4-benzoxazine-2-carboxamide.
What is the SMILES notation for (2R)-4-(4-benzoyl-2-nitrophenyl)-2,3-dihydro-1,4-benzoxazine-2-carboxamide?
The canonical SMILES for (2R)-4-(4-benzoyl-2-nitrophenyl)-2,3-dihydro-1,4-benzoxazine-2-carboxamide is NC(=O)[C@H]1CN(c2ccc(C(=O)c3ccccc3)cc2[N+](=O)[O-])c2ccccc2O1.
What is the InChIKey of (2R)-4-(4-benzoyl-2-nitrophenyl)-2,3-dihydro-1,4-benzoxazine-2-carboxamide?
The InChIKey is GJCYDVPQALSHQZ-HXUWFJFHSA-N. The full InChI is InChI=1S/C22H17N3O5/c23-22(27)20-13-24(17-8-4-5-9-19(17)30-20)16-11-10-15(12-18(16)25(28)29)21(26)14-6-2-1-3-7-14/h1-12,20H,13H2,(H2,23,27)/t20-/m1/s1.
What are the key properties of (2R)-4-(4-benzoyl-2-nitrophenyl)-2,3-dihydro-1,4-benzoxazine-2-carboxamide?
(2R)-4-(4-benzoyl-2-nitrophenyl)-2,3-dihydro-1,4-benzoxazine-2-carboxamide has a molecular weight of 403.39 g/mol, XLogP of 3.21, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-4-(4-benzoyl-2-nitrophenyl)-2,3-dihydro-1,4-benzoxazine-2-carboxamide is sourced from PubChem (CID 9108465), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).