(1S,3R)-1-(4-nitrophenyl)-3-phenyl-2,3-dihydro-1H-benzo[f][1,3]benzoxazine

C24H18N2O3 — CID 11303599

IUPAC(1S,3R)-1-(4-nitrophenyl)-3-phenyl-2,3-dihydro-1H-benzo[f][1,3]benzoxazine
SMILESO=[N+]([O-])c1ccc([C@@H]2N[C@@H](c3ccccc3)Oc3ccc4ccccc4c32)cc1
InChIInChI=1S/C24H18N2O3/c27-26(28)19-13-10-17(11-14-19)23-22-20-9-5-4-6-16(20)12-15-21(22)29-24(25-23)18-7-2-1-3-8-18/h1-15,23-25H/t23-,24+/m0/s1
InChIKeyDKGOACDOEGJFCJ-BJKOFHAPSA-N
MW382.42 g/mol
LogP5.52
Rot. Bonds3

About (1S,3R)-1-(4-nitrophenyl)-3-phenyl-2,3-dihydro-1H-benzo[f][1,3]benzoxazine

(1S,3R)-1-(4-nitrophenyl)-3-phenyl-2,3-dihydro-1H-benzo[f][1,3]benzoxazine (PubChem CID 11303599) has the molecular formula C24H18N2O3 and a molecular weight of 382.42 g/mol. Its IUPAC name is (1S,3R)-1-(4-nitrophenyl)-3-phenyl-2,3-dihydro-1H-benzo[f][1,3]benzoxazine.

Molecular Properties

Compound Name(1S,3R)-1-(4-nitrophenyl)-3-phenyl-2,3-dihydro-1H-benzo[f][1,3]benzoxazine
PubChem CID11303599
Molecular FormulaC24H18N2O3
Molecular Weight382.42 g/mol
Exact Mass382.13
IUPAC Name(1S,3R)-1-(4-nitrophenyl)-3-phenyl-2,3-dihydro-1H-benzo[f][1,3]benzoxazine
SMILESO=[N+]([O-])c1ccc([C@@H]2N[C@@H](c3ccccc3)Oc3ccc4ccccc4c32)cc1
InChIInChI=1S/C24H18N2O3/c27-26(28)19-13-10-17(11-14-19)23-22-20-9-5-4-6-16(20)12-15-21(22)29-24(25-23)18-7-2-1-3-8-18/h1-15,23-25H/t23-,24+/m0/s1
InChIKeyDKGOACDOEGJFCJ-BJKOFHAPSA-N
XLogP5.52
TPSA64.40 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500382.42
LogP ≤ 55.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze (1S,3R)-1-(4-nitrophenyl)-3-phenyl-2,3-dihydro-1H-benzo[f][1,3]benzoxazine with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(1S,3R)-3-(4-methylphenyl)-1-(4-nitrophenyl)-2,3-dihydro-1H-benzo[f][1,3]benzoxazine
CID 11361455
(1R,3S)-3-(4-chlorophenyl)-1-(3-nitrophenyl)-2,3-dihydro-1H-benzo[f][1,3]benzoxazine
CID 101242890
3,3-dimethyl-1-phenyl-1,2-dihydrobenzo[f][1,3]benzoxazine
CID 73001495
(18S)-18-(4-nitrophenyl)-11,13,15-triazatetracyclo[8.8.0.02,7.012,17]octadeca-1(10),2,4,6,8,12(17)-hexaene-14,16-dione
CID 7305489
(1R,1'R)-1,1'-diphenyl-3,3'-spirobi[1,2-dihydrobenzo[f][1,3,2]benzoxazaphosphinin-3-ium]
CID 164677123
(5R)-5-(4-nitrophenyl)-1,2,3,4,5,6-hexahydrobenzo[a]phenanthridine
CID 1103160
9,9-dimethyl-12-(4-nitrophenyl)-10,12-dihydro-8H-benzo[a]xanthen-11-one
CID 42642778
dimethyl 3-(4-nitrophenyl)-3,4-dihydrobenzo[f]quinoline-1,2-dicarboxylate
CID 71714269
1-nitro-4-[(1R,2R)-2-phenylcyclopropyl]benzene
CID 15891688
(2S,6S)-2-(4-nitrophenyl)-6-phenyl-1,3-oxazinan-4-one
CID 102323795
2-(4-nitrophenyl)-1,3-benzodioxole
CID 53305093
(2R,4S,6S)-2,4-bis(4-nitrophenyl)-6-phenyl-1,3-dioxane
CID 100817075

Frequently Asked Questions

What is the IUPAC name of (1S,3R)-1-(4-nitrophenyl)-3-phenyl-2,3-dihydro-1H-benzo[f][1,3]benzoxazine?
The IUPAC name of (1S,3R)-1-(4-nitrophenyl)-3-phenyl-2,3-dihydro-1H-benzo[f][1,3]benzoxazine (CID 11303599) is (1S,3R)-1-(4-nitrophenyl)-3-phenyl-2,3-dihydro-1H-benzo[f][1,3]benzoxazine.
What is the SMILES notation for (1S,3R)-1-(4-nitrophenyl)-3-phenyl-2,3-dihydro-1H-benzo[f][1,3]benzoxazine?
The canonical SMILES for (1S,3R)-1-(4-nitrophenyl)-3-phenyl-2,3-dihydro-1H-benzo[f][1,3]benzoxazine is O=[N+]([O-])c1ccc([C@@H]2N[C@@H](c3ccccc3)Oc3ccc4ccccc4c32)cc1.
What is the InChIKey of (1S,3R)-1-(4-nitrophenyl)-3-phenyl-2,3-dihydro-1H-benzo[f][1,3]benzoxazine?
The InChIKey is DKGOACDOEGJFCJ-BJKOFHAPSA-N. The full InChI is InChI=1S/C24H18N2O3/c27-26(28)19-13-10-17(11-14-19)23-22-20-9-5-4-6-16(20)12-15-21(22)29-24(25-23)18-7-2-1-3-8-18/h1-15,23-25H/t23-,24+/m0/s1.
What are the key properties of (1S,3R)-1-(4-nitrophenyl)-3-phenyl-2,3-dihydro-1H-benzo[f][1,3]benzoxazine?
(1S,3R)-1-(4-nitrophenyl)-3-phenyl-2,3-dihydro-1H-benzo[f][1,3]benzoxazine has a molecular weight of 382.42 g/mol, XLogP of 5.52, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,3R)-1-(4-nitrophenyl)-3-phenyl-2,3-dihydro-1H-benzo[f][1,3]benzoxazine is sourced from PubChem (CID 11303599), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).