2,3-dimethyl-N-[3-methyl-4-(2-methyl-4,5-dihydropyrazolo[4,3-d][1]benzazepine-6-carbonyl)phenyl]benzamide

C29H28N4O2 — CID 57232381

IUPAC2,3-dimethyl-N-[3-methyl-4-(2-methyl-4,5-dihydropyrazolo[4,3-d][1]benzazepine-6-carbonyl)phenyl]benzamide
SMILESCc1cc(NC(=O)c2cccc(C)c2C)ccc1C(=O)N1CCc2cn(C)nc2-c2ccccc21
InChIInChI=1S/C29H28N4O2/c1-18-8-7-10-24(20(18)3)28(34)30-22-12-13-23(19(2)16-22)29(35)33-15-14-21-17-32(4)31-27(21)25-9-5-6-11-26(25)33/h5-13,16-17H,14-15H2,1-4H3,(H,30,34)
InChIKeyVVQBQRXXWFNBRG-UHFFFAOYSA-N
MW464.57 g/mol
LogP5.47
Rot. Bonds3

About 2,3-dimethyl-N-[3-methyl-4-(2-methyl-4,5-dihydropyrazolo[4,3-d][1]benzazepine-6-carbonyl)phenyl]benzamide

2,3-dimethyl-N-[3-methyl-4-(2-methyl-4,5-dihydropyrazolo[4,3-d][1]benzazepine-6-carbonyl)phenyl]benzamide (PubChem CID 57232381) has the molecular formula C29H28N4O2 and a molecular weight of 464.57 g/mol. Its IUPAC name is 2,3-dimethyl-N-[3-methyl-4-(2-methyl-4,5-dihydropyrazolo[4,3-d][1]benzazepine-6-carbonyl)phenyl]benzamide.

Molecular Properties

Compound Name2,3-dimethyl-N-[3-methyl-4-(2-methyl-4,5-dihydropyrazolo[4,3-d][1]benzazepine-6-carbonyl)phenyl]benzamide
PubChem CID57232381
Molecular FormulaC29H28N4O2
Molecular Weight464.57 g/mol
Exact Mass464.22
IUPAC Name2,3-dimethyl-N-[3-methyl-4-(2-methyl-4,5-dihydropyrazolo[4,3-d][1]benzazepine-6-carbonyl)phenyl]benzamide
SMILESCc1cc(NC(=O)c2cccc(C)c2C)ccc1C(=O)N1CCc2cn(C)nc2-c2ccccc21
InChIInChI=1S/C29H28N4O2/c1-18-8-7-10-24(20(18)3)28(34)30-22-12-13-23(19(2)16-22)29(35)33-15-14-21-17-32(4)31-27(21)25-9-5-6-11-26(25)33/h5-13,16-17H,14-15H2,1-4H3,(H,30,34)
InChIKeyVVQBQRXXWFNBRG-UHFFFAOYSA-N
XLogP5.47
TPSA67.23 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500464.57
LogP ≤ 55.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2,3-dimethyl-N-[3-methyl-4-(2-methyl-4,5-dihydropyrazolo[4,3-d][1]benzazepine-6-carbonyl)phenyl]benzamide?
The IUPAC name of 2,3-dimethyl-N-[3-methyl-4-(2-methyl-4,5-dihydropyrazolo[4,3-d][1]benzazepine-6-carbonyl)phenyl]benzamide (CID 57232381) is 2,3-dimethyl-N-[3-methyl-4-(2-methyl-4,5-dihydropyrazolo[4,3-d][1]benzazepine-6-carbonyl)phenyl]benzamide.
What is the SMILES notation for 2,3-dimethyl-N-[3-methyl-4-(2-methyl-4,5-dihydropyrazolo[4,3-d][1]benzazepine-6-carbonyl)phenyl]benzamide?
The canonical SMILES for 2,3-dimethyl-N-[3-methyl-4-(2-methyl-4,5-dihydropyrazolo[4,3-d][1]benzazepine-6-carbonyl)phenyl]benzamide is Cc1cc(NC(=O)c2cccc(C)c2C)ccc1C(=O)N1CCc2cn(C)nc2-c2ccccc21.
What is the InChIKey of 2,3-dimethyl-N-[3-methyl-4-(2-methyl-4,5-dihydropyrazolo[4,3-d][1]benzazepine-6-carbonyl)phenyl]benzamide?
The InChIKey is VVQBQRXXWFNBRG-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H28N4O2/c1-18-8-7-10-24(20(18)3)28(34)30-22-12-13-23(19(2)16-22)29(35)33-15-14-21-17-32(4)31-27(21)25-9-5-6-11-26(25)33/h5-13,16-17H,14-15H2,1-4H3,(H,30,34).
What are the key properties of 2,3-dimethyl-N-[3-methyl-4-(2-methyl-4,5-dihydropyrazolo[4,3-d][1]benzazepine-6-carbonyl)phenyl]benzamide?
2,3-dimethyl-N-[3-methyl-4-(2-methyl-4,5-dihydropyrazolo[4,3-d][1]benzazepine-6-carbonyl)phenyl]benzamide has a molecular weight of 464.57 g/mol, XLogP of 5.47, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2,3-dimethyl-N-[3-methyl-4-(2-methyl-4,5-dihydropyrazolo[4,3-d][1]benzazepine-6-carbonyl)phenyl]benzamide is sourced from PubChem (CID 57232381), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).