methyl (4S,5R)-1-(4-nitrophenyl)-4,5-diphenyl-4,5-dihydroazepine-2-carboxylate

C26H22N2O4 — CID 101159427

IUPACmethyl (4S,5R)-1-(4-nitrophenyl)-4,5-diphenyl-4,5-dihydroazepine-2-carboxylate
SMILESCOC(=O)C1=C[C@@H](c2ccccc2)[C@@H](c2ccccc2)C=CN1c1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C26H22N2O4/c1-32-26(29)25-18-24(20-10-6-3-7-11-20)23(19-8-4-2-5-9-19)16-17-27(25)21-12-14-22(15-13-21)28(30)31/h2-18,23-24H,1H3/t23-,24+/m1/s1
InChIKeyMREPKEQOVDWLGP-RPWUZVMVSA-N
MW426.47 g/mol
LogP5.55
Rot. Bonds5

About methyl (4S,5R)-1-(4-nitrophenyl)-4,5-diphenyl-4,5-dihydroazepine-2-carboxylate

methyl (4S,5R)-1-(4-nitrophenyl)-4,5-diphenyl-4,5-dihydroazepine-2-carboxylate (PubChem CID 101159427) has the molecular formula C26H22N2O4 and a molecular weight of 426.47 g/mol. Its IUPAC name is methyl (4S,5R)-1-(4-nitrophenyl)-4,5-diphenyl-4,5-dihydroazepine-2-carboxylate.

Molecular Properties

Compound Namemethyl (4S,5R)-1-(4-nitrophenyl)-4,5-diphenyl-4,5-dihydroazepine-2-carboxylate
PubChem CID101159427
Molecular FormulaC26H22N2O4
Molecular Weight426.47 g/mol
Exact Mass426.16
IUPAC Namemethyl (4S,5R)-1-(4-nitrophenyl)-4,5-diphenyl-4,5-dihydroazepine-2-carboxylate
SMILESCOC(=O)C1=C[C@@H](c2ccccc2)[C@@H](c2ccccc2)C=CN1c1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C26H22N2O4/c1-32-26(29)25-18-24(20-10-6-3-7-11-20)23(19-8-4-2-5-9-19)16-17-27(25)21-12-14-22(15-13-21)28(30)31/h2-18,23-24H,1H3/t23-,24+/m1/s1
InChIKeyMREPKEQOVDWLGP-RPWUZVMVSA-N
XLogP5.55
TPSA72.68 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500426.47
LogP ≤ 55.55
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'}

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Related Compounds

methyl (3R)-1-(4-nitrophenyl)-2,3-diphenyl-2,3-dihydropyrrole-5-carboxylate
CID 135067794
methyl (2R,5S)-2-(4-methoxyphenyl)-1-(4-nitrophenyl)-5-phenyl-2,5-dihydropyrrole-3-carboxylate
CID 101242664
trimethyl (2S,5R)-5-(4-nitrophenyl)-1-phenyl-2,5-dihydropyrrole-2,3,4-tricarboxylate
CID 135003397
methyl 2-methyl-1-(4-methylphenyl)-4-phenyl-4H-pyridine-3-carboxylate
CID 102526319
methyl 4-[(3R,3aR,6aS)-5-(4-nitrophenyl)-4,6-dioxo-2-phenyl-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazol-3-yl]benzoate
CID 51578291
dimethyl 1-(4-nitrophenyl)-4,5-dioxopyrrole-2,3-dicarboxylate
CID 135053191
dimethyl (2S,3S,3aS,6R,6aR)-2-(4-nitrophenyl)-1,3,6-triphenyl-2,3,3a,6-tetrahydrocyclopenta[b]pyrrole-4,6a-dicarboxylate
CID 11296099
methyl (1S,3R,3aS,6aR)-5-(4-nitrophenyl)-4,6-dioxo-1-phenyl-2,3,3a,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrole-3-carboxylate
CID 54769870
carbonic acid;methane;nitrobenzene
CID 173344007
1,3-dinitrobenzene;methyl benzoate
CID 174443884
(3S,4S)-2,5-bis(4-nitrophenyl)-3,4-diphenyl-1-sulfanylidene-1,2,5-thiadiazolidine
CID 101438201
methyl (1S,8S)-1-phenyl-5,6,7,8-tetrahydro-1H-pyrrolizine-3-carboxylate
CID 138982136

Frequently Asked Questions

What is the IUPAC name of methyl (4S,5R)-1-(4-nitrophenyl)-4,5-diphenyl-4,5-dihydroazepine-2-carboxylate?
The IUPAC name of methyl (4S,5R)-1-(4-nitrophenyl)-4,5-diphenyl-4,5-dihydroazepine-2-carboxylate (CID 101159427) is methyl (4S,5R)-1-(4-nitrophenyl)-4,5-diphenyl-4,5-dihydroazepine-2-carboxylate.
What is the SMILES notation for methyl (4S,5R)-1-(4-nitrophenyl)-4,5-diphenyl-4,5-dihydroazepine-2-carboxylate?
The canonical SMILES for methyl (4S,5R)-1-(4-nitrophenyl)-4,5-diphenyl-4,5-dihydroazepine-2-carboxylate is COC(=O)C1=C[C@@H](c2ccccc2)[C@@H](c2ccccc2)C=CN1c1ccc([N+](=O)[O-])cc1.
What is the InChIKey of methyl (4S,5R)-1-(4-nitrophenyl)-4,5-diphenyl-4,5-dihydroazepine-2-carboxylate?
The InChIKey is MREPKEQOVDWLGP-RPWUZVMVSA-N. The full InChI is InChI=1S/C26H22N2O4/c1-32-26(29)25-18-24(20-10-6-3-7-11-20)23(19-8-4-2-5-9-19)16-17-27(25)21-12-14-22(15-13-21)28(30)31/h2-18,23-24H,1H3/t23-,24+/m1/s1.
What are the key properties of methyl (4S,5R)-1-(4-nitrophenyl)-4,5-diphenyl-4,5-dihydroazepine-2-carboxylate?
methyl (4S,5R)-1-(4-nitrophenyl)-4,5-diphenyl-4,5-dihydroazepine-2-carboxylate has a molecular weight of 426.47 g/mol, XLogP of 5.55, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (4S,5R)-1-(4-nitrophenyl)-4,5-diphenyl-4,5-dihydroazepine-2-carboxylate is sourced from PubChem (CID 101159427), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).