2-[2-(3,4-dimethylphenyl)-4-oxo-3H-pyrido[2,3-b][1,4]diazepin-5-yl]-N-(3-fluorophenyl)acetamide

C24H21FN4O2 — CID 53035815

IUPAC2-[2-(3,4-dimethylphenyl)-4-oxo-3H-pyrido[2,3-b][1,4]diazepin-5-yl]-N-(3-fluorophenyl)acetamide
SMILESCc1ccc(C2=Nc3cccnc3N(CC(=O)Nc3cccc(F)c3)C(=O)C2)cc1C
InChIInChI=1S/C24H21FN4O2/c1-15-8-9-17(11-16(15)2)21-13-23(31)29(24-20(28-21)7-4-10-26-24)14-22(30)27-19-6-3-5-18(25)12-19/h3-12H,13-14H2,1-2H3,(H,27,30)
InChIKeyXVYXPNMVBRZMQR-UHFFFAOYSA-N
MW416.46 g/mol
LogP4.33
Rot. Bonds4

About 2-[2-(3,4-dimethylphenyl)-4-oxo-3H-pyrido[2,3-b][1,4]diazepin-5-yl]-N-(3-fluorophenyl)acetamide

2-[2-(3,4-dimethylphenyl)-4-oxo-3H-pyrido[2,3-b][1,4]diazepin-5-yl]-N-(3-fluorophenyl)acetamide (PubChem CID 53035815) has the molecular formula C24H21FN4O2 and a molecular weight of 416.46 g/mol. Its IUPAC name is 2-[2-(3,4-dimethylphenyl)-4-oxo-3H-pyrido[2,3-b][1,4]diazepin-5-yl]-N-(3-fluorophenyl)acetamide.

Molecular Properties

Compound Name2-[2-(3,4-dimethylphenyl)-4-oxo-3H-pyrido[2,3-b][1,4]diazepin-5-yl]-N-(3-fluorophenyl)acetamide
PubChem CID53035815
Molecular FormulaC24H21FN4O2
Molecular Weight416.46 g/mol
Exact Mass416.16
IUPAC Name2-[2-(3,4-dimethylphenyl)-4-oxo-3H-pyrido[2,3-b][1,4]diazepin-5-yl]-N-(3-fluorophenyl)acetamide
SMILESCc1ccc(C2=Nc3cccnc3N(CC(=O)Nc3cccc(F)c3)C(=O)C2)cc1C
InChIInChI=1S/C24H21FN4O2/c1-15-8-9-17(11-16(15)2)21-13-23(31)29(24-20(28-21)7-4-10-26-24)14-22(30)27-19-6-3-5-18(25)12-19/h3-12H,13-14H2,1-2H3,(H,27,30)
InChIKeyXVYXPNMVBRZMQR-UHFFFAOYSA-N
XLogP4.33
TPSA74.66 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500416.46
LogP ≤ 54.33
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

2-[2-(3,4-dimethylphenyl)-4-oxo-3H-pyrido[2,3-b][1,4]diazepin-5-yl]-N-(3-fluoro-4-methylphenyl)acetamide
CID 53035820
2-[2-(4-ethylphenyl)-4-oxo-3H-pyrido[2,3-b][1,4]diazepin-5-yl]-N-(3-fluoro-4-methylphenyl)acetamide
CID 53035802
N-(3,4-dimethylphenyl)-2-[2-(4-methoxyphenyl)-4-oxo-3H-pyrido[2,3-b][1,4]diazepin-5-yl]acetamide
CID 53035704
N-(3-ethylphenyl)-2-[2-(4-methylphenyl)-4-oxo-3H-pyrido[2,3-b][1,4]diazepin-5-yl]acetamide
CID 53035710
2-[2-(3-chlorophenyl)-4-oxo-3H-pyrido[2,3-b][1,4]diazepin-5-yl]-N-phenylacetamide
CID 53035751
N-(3-chloro-4-fluorophenyl)-2-[2-(4-fluorophenyl)-4-oxo-3H-pyrido[2,3-b][1,4]diazepin-5-yl]acetamide
CID 53035738
2-[2-(4-methoxyphenyl)-4-oxo-3H-pyrido[2,3-b][1,4]diazepin-5-yl]-N-(3-methylsulfanylphenyl)acetamide
CID 53109283
2-[4-(3,4-dimethylphenyl)-2-oxo-3H-1,5-benzodiazepin-1-yl]-N-[3-(trifluoromethyl)phenyl]acetamide
CID 20952887
N-(4-chloro-2-methoxy-5-methylphenyl)-2-[2-(4-fluorophenyl)-4-oxo-3H-pyrido[2,3-b][1,4]diazepin-5-yl]acetamide
CID 53109313
N-(5-chloro-2-methylphenyl)-2-[2-(4-ethylphenyl)-4-oxo-3H-pyrido[2,3-b][1,4]diazepin-5-yl]acetamide
CID 53035799
2-[4-(3,4-dimethylphenyl)-2-oxo-3H-1,5-benzodiazepin-1-yl]-N-(3-methoxyphenyl)acetamide
CID 46342438
2-[2-(3-methoxyphenyl)-4-oxo-3H-pyrido[2,3-b][1,4]diazepin-5-yl]-N-(3,4,5-trimethoxyphenyl)acetamide
CID 53109253

Frequently Asked Questions

What is the IUPAC name of 2-[2-(3,4-dimethylphenyl)-4-oxo-3H-pyrido[2,3-b][1,4]diazepin-5-yl]-N-(3-fluorophenyl)acetamide?
The IUPAC name of 2-[2-(3,4-dimethylphenyl)-4-oxo-3H-pyrido[2,3-b][1,4]diazepin-5-yl]-N-(3-fluorophenyl)acetamide (CID 53035815) is 2-[2-(3,4-dimethylphenyl)-4-oxo-3H-pyrido[2,3-b][1,4]diazepin-5-yl]-N-(3-fluorophenyl)acetamide.
What is the SMILES notation for 2-[2-(3,4-dimethylphenyl)-4-oxo-3H-pyrido[2,3-b][1,4]diazepin-5-yl]-N-(3-fluorophenyl)acetamide?
The canonical SMILES for 2-[2-(3,4-dimethylphenyl)-4-oxo-3H-pyrido[2,3-b][1,4]diazepin-5-yl]-N-(3-fluorophenyl)acetamide is Cc1ccc(C2=Nc3cccnc3N(CC(=O)Nc3cccc(F)c3)C(=O)C2)cc1C.
What is the InChIKey of 2-[2-(3,4-dimethylphenyl)-4-oxo-3H-pyrido[2,3-b][1,4]diazepin-5-yl]-N-(3-fluorophenyl)acetamide?
The InChIKey is XVYXPNMVBRZMQR-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H21FN4O2/c1-15-8-9-17(11-16(15)2)21-13-23(31)29(24-20(28-21)7-4-10-26-24)14-22(30)27-19-6-3-5-18(25)12-19/h3-12H,13-14H2,1-2H3,(H,27,30).
What are the key properties of 2-[2-(3,4-dimethylphenyl)-4-oxo-3H-pyrido[2,3-b][1,4]diazepin-5-yl]-N-(3-fluorophenyl)acetamide?
2-[2-(3,4-dimethylphenyl)-4-oxo-3H-pyrido[2,3-b][1,4]diazepin-5-yl]-N-(3-fluorophenyl)acetamide has a molecular weight of 416.46 g/mol, XLogP of 4.33, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(3,4-dimethylphenyl)-4-oxo-3H-pyrido[2,3-b][1,4]diazepin-5-yl]-N-(3-fluorophenyl)acetamide is sourced from PubChem (CID 53035815), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).