(3-methoxy-4-nitrophenyl)-spiro[3,5-dihydro-2H-1-benzazepine-4,1'-cyclohexane]-1-ylmethanone

C23H26N2O4 — CID 142106724

IUPAC(3-methoxy-4-nitrophenyl)-spiro[3,5-dihydro-2H-1-benzazepine-4,1'-cyclohexane]-1-ylmethanone
SMILESCOc1cc(C(=O)N2CCC3(CCCCC3)Cc3ccccc32)ccc1[N+](=O)[O-]
InChIInChI=1S/C23H26N2O4/c1-29-21-15-17(9-10-20(21)25(27)28)22(26)24-14-13-23(11-5-2-6-12-23)16-18-7-3-4-8-19(18)24/h3-4,7-10,15H,2,5-6,11-14,16H2,1H3
InChIKeyNFLJXSMMJBRZGJ-UHFFFAOYSA-N
MW394.47 g/mol
LogP5.15
Rot. Bonds3

About (3-methoxy-4-nitrophenyl)-spiro[3,5-dihydro-2H-1-benzazepine-4,1'-cyclohexane]-1-ylmethanone

(3-methoxy-4-nitrophenyl)-spiro[3,5-dihydro-2H-1-benzazepine-4,1'-cyclohexane]-1-ylmethanone (PubChem CID 142106724) has the molecular formula C23H26N2O4 and a molecular weight of 394.47 g/mol. Its IUPAC name is (3-methoxy-4-nitrophenyl)-spiro[3,5-dihydro-2H-1-benzazepine-4,1'-cyclohexane]-1-ylmethanone.

Molecular Properties

Compound Name(3-methoxy-4-nitrophenyl)-spiro[3,5-dihydro-2H-1-benzazepine-4,1'-cyclohexane]-1-ylmethanone
PubChem CID142106724
Molecular FormulaC23H26N2O4
Molecular Weight394.47 g/mol
Exact Mass394.19
IUPAC Name(3-methoxy-4-nitrophenyl)-spiro[3,5-dihydro-2H-1-benzazepine-4,1'-cyclohexane]-1-ylmethanone
SMILESCOc1cc(C(=O)N2CCC3(CCCCC3)Cc3ccccc32)ccc1[N+](=O)[O-]
InChIInChI=1S/C23H26N2O4/c1-29-21-15-17(9-10-20(21)25(27)28)22(26)24-14-13-23(11-5-2-6-12-23)16-18-7-3-4-8-19(18)24/h3-4,7-10,15H,2,5-6,11-14,16H2,1H3
InChIKeyNFLJXSMMJBRZGJ-UHFFFAOYSA-N
XLogP5.15
TPSA72.68 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500394.47
LogP ≤ 55.15
H-Bond Donors ≤ 50
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'}

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Related Compounds

2,3-dihydroindol-1-yl-(4-methoxy-3-nitrophenyl)methanone
CID 786941
N-phenyl-4-(spiro[3,5-dihydro-2H-1-benzazepine-4,1'-cyclohexane]-1-carbonyl)benzamide
CID 142106799
(4-aminophenyl)-(1'-methylspiro[3,5-dihydro-2H-1-benzazepine-4,3'-piperidine]-1-yl)methanone
CID 24963547
3,4-dihydro-2H-quinolin-1-yl-(3-methoxy-4-methylphenyl)methanone
CID 51229053
[(3R)-3-aminopiperidin-1-yl]-(3-methoxy-4-nitrophenyl)methanone
CID 102978473
(4-methoxy-3-nitrophenyl)-[4-(2-nitrophenyl)piperazin-1-yl]methanone
CID 27825582
4-(3,4-dihydro-2H-quinoline-1-carbonyl)-2-nitrobenzonitrile
CID 23119875
2,3-dihydroindol-1-yl-(5-methoxy-2-nitrophenyl)methanone
CID 47845275
4-(2,3-dihydroindole-1-carbonyl)-N-(2-methoxy-5-nitrophenyl)benzenesulfonamide
CID 26681039
1-(3-methoxy-4-nitrophenyl)ethanone
CID 11679990
(3-bromo-4-methoxyphenyl)-(2,3-dihydroindol-1-yl)methanone
CID 675985
2-chloro-5-fluoro-N-[2-methoxy-4-[(4R)-3'-methylidenespiro[3,5-dihydro-2H-1-benzazepine-4,1'-cyclopentane]-1-carbonyl]phenyl]benzamide
CID 67569906

Frequently Asked Questions

What is the IUPAC name of (3-methoxy-4-nitrophenyl)-spiro[3,5-dihydro-2H-1-benzazepine-4,1'-cyclohexane]-1-ylmethanone?
The IUPAC name of (3-methoxy-4-nitrophenyl)-spiro[3,5-dihydro-2H-1-benzazepine-4,1'-cyclohexane]-1-ylmethanone (CID 142106724) is (3-methoxy-4-nitrophenyl)-spiro[3,5-dihydro-2H-1-benzazepine-4,1'-cyclohexane]-1-ylmethanone.
What is the SMILES notation for (3-methoxy-4-nitrophenyl)-spiro[3,5-dihydro-2H-1-benzazepine-4,1'-cyclohexane]-1-ylmethanone?
The canonical SMILES for (3-methoxy-4-nitrophenyl)-spiro[3,5-dihydro-2H-1-benzazepine-4,1'-cyclohexane]-1-ylmethanone is COc1cc(C(=O)N2CCC3(CCCCC3)Cc3ccccc32)ccc1[N+](=O)[O-].
What is the InChIKey of (3-methoxy-4-nitrophenyl)-spiro[3,5-dihydro-2H-1-benzazepine-4,1'-cyclohexane]-1-ylmethanone?
The InChIKey is NFLJXSMMJBRZGJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H26N2O4/c1-29-21-15-17(9-10-20(21)25(27)28)22(26)24-14-13-23(11-5-2-6-12-23)16-18-7-3-4-8-19(18)24/h3-4,7-10,15H,2,5-6,11-14,16H2,1H3.
What are the key properties of (3-methoxy-4-nitrophenyl)-spiro[3,5-dihydro-2H-1-benzazepine-4,1'-cyclohexane]-1-ylmethanone?
(3-methoxy-4-nitrophenyl)-spiro[3,5-dihydro-2H-1-benzazepine-4,1'-cyclohexane]-1-ylmethanone has a molecular weight of 394.47 g/mol, XLogP of 5.15, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3-methoxy-4-nitrophenyl)-spiro[3,5-dihydro-2H-1-benzazepine-4,1'-cyclohexane]-1-ylmethanone is sourced from PubChem (CID 142106724), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).