7,7-dimethyl-1-(4-methylphenyl)-2-phenyl-6,8-dihydro-5H-pyrrolo[3,2-c]azepin-4-one

C23H24N2O — CID 13140971

IUPAC7,7-dimethyl-1-(4-methylphenyl)-2-phenyl-6,8-dihydro-5H-pyrrolo[3,2-c]azepin-4-one
SMILESCc1ccc(-n2c(-c3ccccc3)cc3c2CC(C)(C)CNC3=O)cc1
InChIInChI=1S/C23H24N2O/c1-16-9-11-18(12-10-16)25-20(17-7-5-4-6-8-17)13-19-21(25)14-23(2,3)15-24-22(19)26/h4-13H,14-15H2,1-3H3,(H,24,26)
InChIKeyIBALERCUAUOTEA-UHFFFAOYSA-N
MW344.46 g/mol
LogP4.76
Rot. Bonds2

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

7,7-dimethyl-1-(4-methylphenyl)-2-phenyl-6,8-dihydro-5H-pyrrolo[3,2-c]azepin-4-one (PubChem CID 13140971) has the molecular formula C23H24N2O and a molecular weight of 344.46 g/mol. Its IUPAC name is 7,7-dimethyl-1-(4-methylphenyl)-2-phenyl-6,8-dihydro-5H-pyrrolo[3,2-c]azepin-4-one.

Molecular Properties

Compound Name7,7-dimethyl-1-(4-methylphenyl)-2-phenyl-6,8-dihydro-5H-pyrrolo[3,2-c]azepin-4-one
PubChem CID13140971
Molecular FormulaC23H24N2O
Molecular Weight344.46 g/mol
Exact Mass344.19
IUPAC Name7,7-dimethyl-1-(4-methylphenyl)-2-phenyl-6,8-dihydro-5H-pyrrolo[3,2-c]azepin-4-one
SMILESCc1ccc(-n2c(-c3ccccc3)cc3c2CC(C)(C)CNC3=O)cc1
InChIInChI=1S/C23H24N2O/c1-16-9-11-18(12-10-16)25-20(17-7-5-4-6-8-17)13-19-21(25)14-23(2,3)15-24-22(19)26/h4-13H,14-15H2,1-3H3,(H,24,26)
InChIKeyIBALERCUAUOTEA-UHFFFAOYSA-N
XLogP4.76
TPSA34.03 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500344.46
LogP ≤ 54.76
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-1,2-diphenyl-6,8-dihydro-5H-pyrrolo[3,2-c]azepin-4-one
CID 13140968
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
2-(4-methylphenyl)-1,3,5-triphenylpyrrole
CID 6710391
3-(4-methylphenyl)-1,2,5-triphenylpyrrole
CID 11851226
4-[2-(4-bromophenyl)-6,6-dimethyl-4-oxo-5,7-dihydroindol-1-yl]benzenesulfonamide
CID 4031441
2-(4-methoxyphenyl)-1-(4-methylphenyl)-3,5-diphenylpyrrole
CID 12995302
[4-[1-(4-methylphenyl)-2,6-bis(4-phenylphenyl)pyrrolo[2,3-f]indol-5-yl]phenyl]phosphane
CID 71016750
ethyl 2-hydroxy-5-(4-hydroxyimino-6,6-dimethyl-2-phenyl-5,7-dihydroindol-1-yl)benzoate
CID 4254783
ethyl 2-hydroxy-5-[(4Z)-4-hydroxyimino-6,6-dimethyl-2-phenyl-5,7-dihydroindol-1-yl]benzoate
CID 6524308
3,3-dimethyl-5-(4-methylphenyl)-2,4-dihydrobenzo[b]carbazole-1,6,11-trione
CID 72702672
1,4,6-triphenylpyridin-2-one
CID 629600

Frequently Asked Questions

What is the IUPAC name of 7,7-dimethyl-1-(4-methylphenyl)-2-phenyl-6,8-dihydro-5H-pyrrolo[3,2-c]azepin-4-one?
The IUPAC name of 7,7-dimethyl-1-(4-methylphenyl)-2-phenyl-6,8-dihydro-5H-pyrrolo[3,2-c]azepin-4-one (CID 13140971) is 7,7-dimethyl-1-(4-methylphenyl)-2-phenyl-6,8-dihydro-5H-pyrrolo[3,2-c]azepin-4-one.
What is the SMILES notation for 7,7-dimethyl-1-(4-methylphenyl)-2-phenyl-6,8-dihydro-5H-pyrrolo[3,2-c]azepin-4-one?
The canonical SMILES for 7,7-dimethyl-1-(4-methylphenyl)-2-phenyl-6,8-dihydro-5H-pyrrolo[3,2-c]azepin-4-one is Cc1ccc(-n2c(-c3ccccc3)cc3c2CC(C)(C)CNC3=O)cc1.
What is the InChIKey of 7,7-dimethyl-1-(4-methylphenyl)-2-phenyl-6,8-dihydro-5H-pyrrolo[3,2-c]azepin-4-one?
The InChIKey is IBALERCUAUOTEA-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H24N2O/c1-16-9-11-18(12-10-16)25-20(17-7-5-4-6-8-17)13-19-21(25)14-23(2,3)15-24-22(19)26/h4-13H,14-15H2,1-3H3,(H,24,26).
What are the key properties of 7,7-dimethyl-1-(4-methylphenyl)-2-phenyl-6,8-dihydro-5H-pyrrolo[3,2-c]azepin-4-one?
7,7-dimethyl-1-(4-methylphenyl)-2-phenyl-6,8-dihydro-5H-pyrrolo[3,2-c]azepin-4-one has a molecular weight of 344.46 g/mol, XLogP of 4.76, 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-(4-methylphenyl)-2-phenyl-6,8-dihydro-5H-pyrrolo[3,2-c]azepin-4-one is sourced from PubChem (CID 13140971), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).