spiro[3,5-dihydro-1H-1-benzazepine-4,3'-cyclohexene]-2-one;spiro[3,5-dihydro-2H-2-benzazepine-4,3'-cyclohexene]-1-one

C30H34N2O2 — CID 160800258

IUPACspiro[3,5-dihydro-1H-1-benzazepine-4,3'-cyclohexene]-2-one;spiro[3,5-dihydro-2H-2-benzazepine-4,3'-cyclohexene]-1-one
SMILESO=C1CC2(C=CCCC2)Cc2ccccc2N1.O=C1NCC2(C=CCCC2)Cc2ccccc21
InChIInChI=1S/2C15H17NO/c17-14-13-7-3-2-6-12(13)10-15(11-16-14)8-4-1-5-9-15;17-14-11-15(8-4-1-5-9-15)10-12-6-2-3-7-13(12)16-14/h2*2-4,6-8H,1,5,9-11H2,(H,16,17)
InChIKeySCZDHUDYGWPSCP-UHFFFAOYSA-N
MW454.61 g/mol
LogP6.00
Rot. Bonds

About spiro[3,5-dihydro-1H-1-benzazepine-4,3'-cyclohexene]-2-one;spiro[3,5-dihydro-2H-2-benzazepine-4,3'-cyclohexene]-1-one

spiro[3,5-dihydro-1H-1-benzazepine-4,3'-cyclohexene]-2-one;spiro[3,5-dihydro-2H-2-benzazepine-4,3'-cyclohexene]-1-one (PubChem CID 160800258) has the molecular formula C30H34N2O2 and a molecular weight of 454.61 g/mol. Its IUPAC name is spiro[3,5-dihydro-1H-1-benzazepine-4,3'-cyclohexene]-2-one;spiro[3,5-dihydro-2H-2-benzazepine-4,3'-cyclohexene]-1-one.

Molecular Properties

Compound Namespiro[3,5-dihydro-1H-1-benzazepine-4,3'-cyclohexene]-2-one;spiro[3,5-dihydro-2H-2-benzazepine-4,3'-cyclohexene]-1-one
PubChem CID160800258
Molecular FormulaC30H34N2O2
Molecular Weight454.61 g/mol
Exact Mass454.26
IUPAC Namespiro[3,5-dihydro-1H-1-benzazepine-4,3'-cyclohexene]-2-one;spiro[3,5-dihydro-2H-2-benzazepine-4,3'-cyclohexene]-1-one
SMILESO=C1CC2(C=CCCC2)Cc2ccccc2N1.O=C1NCC2(C=CCCC2)Cc2ccccc21
InChIInChI=1S/2C15H17NO/c17-14-13-7-3-2-6-12(13)10-15(11-16-14)8-4-1-5-9-15;17-14-11-15(8-4-1-5-9-15)10-12-6-2-3-7-13(12)16-14/h2*2-4,6-8H,1,5,9-11H2,(H,16,17)
InChIKeySCZDHUDYGWPSCP-UHFFFAOYSA-N
XLogP6.00
TPSA58.20 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500454.61
LogP ≤ 56.00
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Analyze spiro[3,5-dihydro-1H-1-benzazepine-4,3'-cyclohexene]-2-one;spiro[3,5-dihydro-2H-2-benzazepine-4,3'-cyclohexene]-1-one with MolForge

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Related Compounds

(NE)-N-spiro[2,4-dihydronaphthalene-3,3'-cyclohexene]-1-ylidenehydroxylamine
CID 23598654
spiro[1,2,3,5-tetrahydro-1-benzazepine-4,3'-cyclopentene]
CID 91133657
1,3-dihydroindol-2-one;trihydrochloride
CID 66960013
2,3,4,5-tetrahydro-2-benzazepin-1-one
CID 11240655
4-iodo-4-methyl-3,5-dihydro-1H-1-benzazepin-2-one
CID 143253588
1,3-dihydroindol-2-one;ethane
CID 54350510
2,10-diazatricyclo[11.4.0.03,8]heptadeca-1(17),3,5,7,13,15-hexaen-9-one
CID 11118116
spiro[3,5-dihydro-1H-2-benzazepine-4,3'-cyclohexene]-2-ylmethanol
CID 142106754
1,3-dihydroindol-2-one;imidazolidin-2-one
CID 70182850
2,3-dihydroisoindol-1-one;methane
CID 161271775
2,3-dihydroisoindol-1-one;isoindole-1,3-dione
CID 68591479
ethane;4H-isoquinoline-1,3-dione
CID 91307302

Frequently Asked Questions

What is the IUPAC name of spiro[3,5-dihydro-1H-1-benzazepine-4,3'-cyclohexene]-2-one;spiro[3,5-dihydro-2H-2-benzazepine-4,3'-cyclohexene]-1-one?
The IUPAC name of spiro[3,5-dihydro-1H-1-benzazepine-4,3'-cyclohexene]-2-one;spiro[3,5-dihydro-2H-2-benzazepine-4,3'-cyclohexene]-1-one (CID 160800258) is spiro[3,5-dihydro-1H-1-benzazepine-4,3'-cyclohexene]-2-one;spiro[3,5-dihydro-2H-2-benzazepine-4,3'-cyclohexene]-1-one.
What is the SMILES notation for spiro[3,5-dihydro-1H-1-benzazepine-4,3'-cyclohexene]-2-one;spiro[3,5-dihydro-2H-2-benzazepine-4,3'-cyclohexene]-1-one?
The canonical SMILES for spiro[3,5-dihydro-1H-1-benzazepine-4,3'-cyclohexene]-2-one;spiro[3,5-dihydro-2H-2-benzazepine-4,3'-cyclohexene]-1-one is O=C1CC2(C=CCCC2)Cc2ccccc2N1.O=C1NCC2(C=CCCC2)Cc2ccccc21.
What is the InChIKey of spiro[3,5-dihydro-1H-1-benzazepine-4,3'-cyclohexene]-2-one;spiro[3,5-dihydro-2H-2-benzazepine-4,3'-cyclohexene]-1-one?
The InChIKey is SCZDHUDYGWPSCP-UHFFFAOYSA-N. The full InChI is InChI=1S/2C15H17NO/c17-14-13-7-3-2-6-12(13)10-15(11-16-14)8-4-1-5-9-15;17-14-11-15(8-4-1-5-9-15)10-12-6-2-3-7-13(12)16-14/h2*2-4,6-8H,1,5,9-11H2,(H,16,17).
What are the key properties of spiro[3,5-dihydro-1H-1-benzazepine-4,3'-cyclohexene]-2-one;spiro[3,5-dihydro-2H-2-benzazepine-4,3'-cyclohexene]-1-one?
spiro[3,5-dihydro-1H-1-benzazepine-4,3'-cyclohexene]-2-one;spiro[3,5-dihydro-2H-2-benzazepine-4,3'-cyclohexene]-1-one has a molecular weight of 454.61 g/mol, XLogP of 6.00, 0 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for spiro[3,5-dihydro-1H-1-benzazepine-4,3'-cyclohexene]-2-one;spiro[3,5-dihydro-2H-2-benzazepine-4,3'-cyclohexene]-1-one is sourced from PubChem (CID 160800258), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).