3-[(3,4-diethylphenyl)methyl]-1-(4-hydroxyphenyl)-8-nitro-3,5-dihydro-2-benzazepin-4-one

C27H26N2O4 — CID 158830761

IUPAC3-[(3,4-diethylphenyl)methyl]-1-(4-hydroxyphenyl)-8-nitro-3,5-dihydro-2-benzazepin-4-one
SMILESCCc1ccc(CC2N=C(c3ccc(O)cc3)c3cc([N+](=O)[O-])ccc3CC2=O)cc1CC
InChIInChI=1S/C27H26N2O4/c1-3-18-6-5-17(13-19(18)4-2)14-25-26(31)15-21-7-10-22(29(32)33)16-24(21)27(28-25)20-8-11-23(30)12-9-20/h5-13,16,25,30H,3-4,14-15H2,1-2H3
InChIKeyUKEXXGOQJKUJBW-UHFFFAOYSA-N
MW442.52 g/mol
LogP5.00
Rot. Bonds6

About 3-[(3,4-diethylphenyl)methyl]-1-(4-hydroxyphenyl)-8-nitro-3,5-dihydro-2-benzazepin-4-one

3-[(3,4-diethylphenyl)methyl]-1-(4-hydroxyphenyl)-8-nitro-3,5-dihydro-2-benzazepin-4-one (PubChem CID 158830761) has the molecular formula C27H26N2O4 and a molecular weight of 442.52 g/mol. Its IUPAC name is 3-[(3,4-diethylphenyl)methyl]-1-(4-hydroxyphenyl)-8-nitro-3,5-dihydro-2-benzazepin-4-one.

Molecular Properties

Compound Name3-[(3,4-diethylphenyl)methyl]-1-(4-hydroxyphenyl)-8-nitro-3,5-dihydro-2-benzazepin-4-one
PubChem CID158830761
Molecular FormulaC27H26N2O4
Molecular Weight442.52 g/mol
Exact Mass442.19
IUPAC Name3-[(3,4-diethylphenyl)methyl]-1-(4-hydroxyphenyl)-8-nitro-3,5-dihydro-2-benzazepin-4-one
SMILESCCc1ccc(CC2N=C(c3ccc(O)cc3)c3cc([N+](=O)[O-])ccc3CC2=O)cc1CC
InChIInChI=1S/C27H26N2O4/c1-3-18-6-5-17(13-19(18)4-2)14-25-26(31)15-21-7-10-22(29(32)33)16-24(21)27(28-25)20-8-11-23(30)12-9-20/h5-13,16,25,30H,3-4,14-15H2,1-2H3
InChIKeyUKEXXGOQJKUJBW-UHFFFAOYSA-N
XLogP5.00
TPSA92.80 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500442.52
LogP ≤ 55.00
H-Bond Donors ≤ 51
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

N-[4-[3-[(3,4-diethylphenyl)methyl]-8-nitro-2-oxo-1,3-dihydro-1,4-benzodiazepin-5-yl]phenyl]-2-pyridin-2-ylacetamide
CID 24877755
N-[4-[3-[(3,4-diethylphenyl)methyl]-1-methyl-8-nitro-2-oxo-3H-1,4-benzodiazepin-5-yl]phenyl]-2-thiophen-2-ylacetamide
CID 24878323
4-methyl-1-(4-nitrophenyl)-5H-2,3-benzodiazepine-7,8-diol
CID 135691333
2-ethyl-5-nitrophenol
CID 18980077
7-chloro-3-[(3,4-diethylphenyl)methyl]-5-(4-methoxyphenyl)-1-[(4-methoxyphenyl)methyl]-3H-1,4-benzodiazepin-2-one
CID 66741483
6-ethyl-5-methyl-9-(4-nitrophenyl)-13,15-dioxa-4,7,8-triazatetracyclo[8.7.0.03,7.012,16]heptadeca-1(17),3,5,8,10,12(16)-hexaene
CID 18183216
4-(4-nitro-2-phenylphenyl)phenol
CID 174946678
2,6-dinitro-9H-fluorene
CID 3582885
2-ethyl-6-nitro-2,3-dihydroinden-1-one
CID 154553846
ethane;2-(2-hydroxy-5-nitrophenyl)-4-nitrophenol
CID 174888100
(3S)-3-benzyl-1-[(3-nitrophenyl)methyl]-5-phenyl-3H-1,4-benzodiazepin-2-one
CID 53326563
azane;1-ethyl-4-nitrobenzene
CID 19043225

Frequently Asked Questions

What is the IUPAC name of 3-[(3,4-diethylphenyl)methyl]-1-(4-hydroxyphenyl)-8-nitro-3,5-dihydro-2-benzazepin-4-one?
The IUPAC name of 3-[(3,4-diethylphenyl)methyl]-1-(4-hydroxyphenyl)-8-nitro-3,5-dihydro-2-benzazepin-4-one (CID 158830761) is 3-[(3,4-diethylphenyl)methyl]-1-(4-hydroxyphenyl)-8-nitro-3,5-dihydro-2-benzazepin-4-one.
What is the SMILES notation for 3-[(3,4-diethylphenyl)methyl]-1-(4-hydroxyphenyl)-8-nitro-3,5-dihydro-2-benzazepin-4-one?
The canonical SMILES for 3-[(3,4-diethylphenyl)methyl]-1-(4-hydroxyphenyl)-8-nitro-3,5-dihydro-2-benzazepin-4-one is CCc1ccc(CC2N=C(c3ccc(O)cc3)c3cc([N+](=O)[O-])ccc3CC2=O)cc1CC.
What is the InChIKey of 3-[(3,4-diethylphenyl)methyl]-1-(4-hydroxyphenyl)-8-nitro-3,5-dihydro-2-benzazepin-4-one?
The InChIKey is UKEXXGOQJKUJBW-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H26N2O4/c1-3-18-6-5-17(13-19(18)4-2)14-25-26(31)15-21-7-10-22(29(32)33)16-24(21)27(28-25)20-8-11-23(30)12-9-20/h5-13,16,25,30H,3-4,14-15H2,1-2H3.
What are the key properties of 3-[(3,4-diethylphenyl)methyl]-1-(4-hydroxyphenyl)-8-nitro-3,5-dihydro-2-benzazepin-4-one?
3-[(3,4-diethylphenyl)methyl]-1-(4-hydroxyphenyl)-8-nitro-3,5-dihydro-2-benzazepin-4-one has a molecular weight of 442.52 g/mol, XLogP of 5.00, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(3,4-diethylphenyl)methyl]-1-(4-hydroxyphenyl)-8-nitro-3,5-dihydro-2-benzazepin-4-one is sourced from PubChem (CID 158830761), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).