7,7-dimethyl-1,2-diphenyl-6,8-dihydro-5H-pyrrolo[3,2-c]azepin-4-one

C22H22N2O — CID 13140968

IUPAC7,7-dimethyl-1,2-diphenyl-6,8-dihydro-5H-pyrrolo[3,2-c]azepin-4-one
SMILESCC1(C)CNC(=O)c2cc(-c3ccccc3)n(-c3ccccc3)c2C1
InChIInChI=1S/C22H22N2O/c1-22(2)14-20-18(21(25)23-15-22)13-19(16-9-5-3-6-10-16)24(20)17-11-7-4-8-12-17/h3-13H,14-15H2,1-2H3,(H,23,25)
InChIKeyPRLCLFAKADOJMX-UHFFFAOYSA-N
MW330.43 g/mol
LogP4.46
Rot. Bonds2

About 7,7-dimethyl-1,2-diphenyl-6,8-dihydro-5H-pyrrolo[3,2-c]azepin-4-one

7,7-dimethyl-1,2-diphenyl-6,8-dihydro-5H-pyrrolo[3,2-c]azepin-4-one (PubChem CID 13140968) has the molecular formula C22H22N2O and a molecular weight of 330.43 g/mol. Its IUPAC name is 7,7-dimethyl-1,2-diphenyl-6,8-dihydro-5H-pyrrolo[3,2-c]azepin-4-one.

Molecular Properties

Compound Name7,7-dimethyl-1,2-diphenyl-6,8-dihydro-5H-pyrrolo[3,2-c]azepin-4-one
PubChem CID13140968
Molecular FormulaC22H22N2O
Molecular Weight330.43 g/mol
Exact Mass330.17
IUPAC Name7,7-dimethyl-1,2-diphenyl-6,8-dihydro-5H-pyrrolo[3,2-c]azepin-4-one
SMILESCC1(C)CNC(=O)c2cc(-c3ccccc3)n(-c3ccccc3)c2C1
InChIInChI=1S/C22H22N2O/c1-22(2)14-20-18(21(25)23-15-22)13-19(16-9-5-3-6-10-16)24(20)17-11-7-4-8-12-17/h3-13H,14-15H2,1-2H3,(H,23,25)
InChIKeyPRLCLFAKADOJMX-UHFFFAOYSA-N
XLogP4.46
TPSA34.03 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500330.43
LogP ≤ 54.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'pyrrole_B(29)', 'substructure': 'N/A'}

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Related Compounds

7,7-dimethyl-1-(4-methylphenyl)-2-phenyl-6,8-dihydro-5H-pyrrolo[3,2-c]azepin-4-one
CID 13140971
7,7-dimethyl-1-(3-methylphenyl)-2-phenyl-6,8-dihydro-5H-pyrrolo[3,2-c]azepin-4-one
CID 13140970
acetic acid;1-(4-chlorophenyl)-6,6-dimethyl-2-phenyl-5,7-dihydroindol-4-one
CID 163342661
1,4,6-triphenylpyridin-2-one
CID 629600
1,2,6-triphenylpyridin-4-one
CID 13088641
5-[(2-methyl-1,5-diphenylpyrrol-3-yl)methylidene]-1,3-thiazolidine-2,4-dione
CID 2898053
4-[2-(4-bromophenyl)-6,6-dimethyl-4-oxo-5,7-dihydroindol-1-yl]benzenesulfonamide
CID 4031441
6-fluoro-2,3-diphenylindeno[2,1-b]pyrrol-4-one
CID 132542586
2-(4-methylphenyl)-1,3,5-triphenylpyrrole
CID 6710391
3-(4-methylphenyl)-1,2,5-triphenylpyrrole
CID 11851226
ethyl 2-hydroxy-5-[(4Z)-4-hydroxyimino-6,6-dimethyl-2-phenyl-5,7-dihydroindol-1-yl]benzoate
CID 6524308
ethyl 2-hydroxy-5-(4-hydroxyimino-6,6-dimethyl-2-phenyl-5,7-dihydroindol-1-yl)benzoate
CID 4254783

Frequently Asked Questions

What is the IUPAC name of 7,7-dimethyl-1,2-diphenyl-6,8-dihydro-5H-pyrrolo[3,2-c]azepin-4-one?
The IUPAC name of 7,7-dimethyl-1,2-diphenyl-6,8-dihydro-5H-pyrrolo[3,2-c]azepin-4-one (CID 13140968) is 7,7-dimethyl-1,2-diphenyl-6,8-dihydro-5H-pyrrolo[3,2-c]azepin-4-one.
What is the SMILES notation for 7,7-dimethyl-1,2-diphenyl-6,8-dihydro-5H-pyrrolo[3,2-c]azepin-4-one?
The canonical SMILES for 7,7-dimethyl-1,2-diphenyl-6,8-dihydro-5H-pyrrolo[3,2-c]azepin-4-one is CC1(C)CNC(=O)c2cc(-c3ccccc3)n(-c3ccccc3)c2C1.
What is the InChIKey of 7,7-dimethyl-1,2-diphenyl-6,8-dihydro-5H-pyrrolo[3,2-c]azepin-4-one?
The InChIKey is PRLCLFAKADOJMX-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22N2O/c1-22(2)14-20-18(21(25)23-15-22)13-19(16-9-5-3-6-10-16)24(20)17-11-7-4-8-12-17/h3-13H,14-15H2,1-2H3,(H,23,25).
What are the key properties of 7,7-dimethyl-1,2-diphenyl-6,8-dihydro-5H-pyrrolo[3,2-c]azepin-4-one?
7,7-dimethyl-1,2-diphenyl-6,8-dihydro-5H-pyrrolo[3,2-c]azepin-4-one has a molecular weight of 330.43 g/mol, XLogP of 4.46, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 7,7-dimethyl-1,2-diphenyl-6,8-dihydro-5H-pyrrolo[3,2-c]azepin-4-one is sourced from PubChem (CID 13140968), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).