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

C23H24N2O — CID 13140970

IUPAC7,7-dimethyl-1-(3-methylphenyl)-2-phenyl-6,8-dihydro-5H-pyrrolo[3,2-c]azepin-4-one
SMILESCc1cccc(-n2c(-c3ccccc3)cc3c2CC(C)(C)CNC3=O)c1
InChIInChI=1S/C23H24N2O/c1-16-8-7-11-18(12-16)25-20(17-9-5-4-6-10-17)13-19-21(25)14-23(2,3)15-24-22(19)26/h4-13H,14-15H2,1-3H3,(H,24,26)
InChIKeyYNSZERSTPVRWHW-UHFFFAOYSA-N
MW344.46 g/mol
LogP4.76
Rot. Bonds2

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

7,7-dimethyl-1-(3-methylphenyl)-2-phenyl-6,8-dihydro-5H-pyrrolo[3,2-c]azepin-4-one (PubChem CID 13140970) has the molecular formula C23H24N2O and a molecular weight of 344.46 g/mol. Its IUPAC name is 7,7-dimethyl-1-(3-methylphenyl)-2-phenyl-6,8-dihydro-5H-pyrrolo[3,2-c]azepin-4-one.

Molecular Properties

Compound Name7,7-dimethyl-1-(3-methylphenyl)-2-phenyl-6,8-dihydro-5H-pyrrolo[3,2-c]azepin-4-one
PubChem CID13140970
Molecular FormulaC23H24N2O
Molecular Weight344.46 g/mol
Exact Mass344.19
IUPAC Name7,7-dimethyl-1-(3-methylphenyl)-2-phenyl-6,8-dihydro-5H-pyrrolo[3,2-c]azepin-4-one
SMILESCc1cccc(-n2c(-c3ccccc3)cc3c2CC(C)(C)CNC3=O)c1
InChIInChI=1S/C23H24N2O/c1-16-8-7-11-18(12-16)25-20(17-9-5-4-6-10-17)13-19-21(25)14-23(2,3)15-24-22(19)26/h4-13H,14-15H2,1-3H3,(H,24,26)
InChIKeyYNSZERSTPVRWHW-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-(4-methylphenyl)-2-phenyl-6,8-dihydro-5H-pyrrolo[3,2-c]azepin-4-one
CID 13140971
2-methyl-1-(3-methylphenyl)-5-phenylpyrrole-3-carbaldehyde
CID 4767653
1-(3-methylphenyl)-2-phenylindole
CID 101372494
8,8-dimethyl-3-[2-(3-methylphenyl)ethynyl]-7,9-dihydro-6H-pyrido[3,2-c]azepin-5-one
CID 56963301
9-(3-methylphenyl)-3,6-diphenylcarbazole;9-(3-methylphenyl)-3-phenylcarbazole
CID 162048953
1-(4-methyl-2-pyridinyl)-4,6-diphenylpyridin-2-one
CID 5131782
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
5-[(2-methyl-1,5-diphenylpyrrol-3-yl)methylidene]-1,3-thiazolidine-2,4-dione
CID 2898053
3-methyl-6-[6-methyl-9-(3-methylphenyl)carbazol-3-yl]-9-(4-phenylphenyl)carbazole
CID 174182038
1,4,6-triphenylpyridin-2-one
CID 629600

Frequently Asked Questions

What is the IUPAC name of 7,7-dimethyl-1-(3-methylphenyl)-2-phenyl-6,8-dihydro-5H-pyrrolo[3,2-c]azepin-4-one?
The IUPAC name of 7,7-dimethyl-1-(3-methylphenyl)-2-phenyl-6,8-dihydro-5H-pyrrolo[3,2-c]azepin-4-one (CID 13140970) is 7,7-dimethyl-1-(3-methylphenyl)-2-phenyl-6,8-dihydro-5H-pyrrolo[3,2-c]azepin-4-one.
What is the SMILES notation for 7,7-dimethyl-1-(3-methylphenyl)-2-phenyl-6,8-dihydro-5H-pyrrolo[3,2-c]azepin-4-one?
The canonical SMILES for 7,7-dimethyl-1-(3-methylphenyl)-2-phenyl-6,8-dihydro-5H-pyrrolo[3,2-c]azepin-4-one is Cc1cccc(-n2c(-c3ccccc3)cc3c2CC(C)(C)CNC3=O)c1.
What is the InChIKey of 7,7-dimethyl-1-(3-methylphenyl)-2-phenyl-6,8-dihydro-5H-pyrrolo[3,2-c]azepin-4-one?
The InChIKey is YNSZERSTPVRWHW-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H24N2O/c1-16-8-7-11-18(12-16)25-20(17-9-5-4-6-10-17)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-(3-methylphenyl)-2-phenyl-6,8-dihydro-5H-pyrrolo[3,2-c]azepin-4-one?
7,7-dimethyl-1-(3-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-(3-methylphenyl)-2-phenyl-6,8-dihydro-5H-pyrrolo[3,2-c]azepin-4-one is sourced from PubChem (CID 13140970), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).