3-(2-methyl-1,4-diazepin-1-yl)-2-phenylquinoline-6-carboxylic acid

C22H17N3O2 — CID 141344383

IUPAC3-(2-methyl-1,4-diazepin-1-yl)-2-phenylquinoline-6-carboxylic acid
SMILESCC1=CN=CC=CN1c1cc2cc(C(=O)O)ccc2nc1-c1ccccc1
InChIInChI=1S/C22H17N3O2/c1-15-14-23-10-5-11-25(15)20-13-18-12-17(22(26)27)8-9-19(18)24-21(20)16-6-3-2-4-7-16/h2-14H,1H3,(H,26,27)
InChIKeyHQXKTELKJAMARQ-UHFFFAOYSA-N
MW355.40 g/mol
LogP4.87
Rot. Bonds3

About 3-(2-methyl-1,4-diazepin-1-yl)-2-phenylquinoline-6-carboxylic acid

3-(2-methyl-1,4-diazepin-1-yl)-2-phenylquinoline-6-carboxylic acid (PubChem CID 141344383) has the molecular formula C22H17N3O2 and a molecular weight of 355.40 g/mol. Its IUPAC name is 3-(2-methyl-1,4-diazepin-1-yl)-2-phenylquinoline-6-carboxylic acid.

Molecular Properties

Compound Name3-(2-methyl-1,4-diazepin-1-yl)-2-phenylquinoline-6-carboxylic acid
PubChem CID141344383
Molecular FormulaC22H17N3O2
Molecular Weight355.40 g/mol
Exact Mass355.13
IUPAC Name3-(2-methyl-1,4-diazepin-1-yl)-2-phenylquinoline-6-carboxylic acid
SMILESCC1=CN=CC=CN1c1cc2cc(C(=O)O)ccc2nc1-c1ccccc1
InChIInChI=1S/C22H17N3O2/c1-15-14-23-10-5-11-25(15)20-13-18-12-17(22(26)27)8-9-19(18)24-21(20)16-6-3-2-4-7-16/h2-14H,1H3,(H,26,27)
InChIKeyHQXKTELKJAMARQ-UHFFFAOYSA-N
XLogP4.87
TPSA65.79 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500355.40
LogP ≤ 54.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

3-(4-methylsulfonylpiperazin-1-yl)-2-phenylquinoline-6-carboxylic acid
CID 141344824
3-[cyclopropyl(methyl)amino]-2-phenylquinoline-6-carboxylic acid
CID 141344770
3-[(2R)-2-(methoxymethyl)pyrrolidin-1-yl]-2-phenylquinoline-6-carboxylic acid
CID 141344774
3-[4-(4-chlorophenyl)piperidin-1-yl]-2-phenylquinoline-6-carboxylic acid
CID 141344848
3-(4-methylphenyl)-2-phenylquinoxaline-6-carboxylic acid
CID 90115939
2-(4-fluorophenyl)-3-[(2S)-2-methylpyrrolidin-1-yl]quinoline-6-carboxylic acid
CID 141344444
azepane;2-methyl-3-phenylquinoxaline-6-carboxylic acid
CID 158357272
methyl 2,3-diphenylquinoline-6-carboxylate
CID 154585293
3-(3-methylmorpholin-4-yl)-2-phenylquinoxaline-6-carboxylic acid
CID 50991206
3-(azepin-1-yl)-2-(1H-indazol-5-yl)quinoline-6-carboxylic acid
CID 141344694
2-(1-benzofuran-2-yl)-3-(2-methylpyrrolidin-1-yl)quinoline-6-carboxylic acid
CID 141344525
2-phenyl-3-(4-pyrimidin-2-ylpiperazin-1-yl)quinoxaline-6-carboxylic acid
CID 50992112

Frequently Asked Questions

What is the IUPAC name of 3-(2-methyl-1,4-diazepin-1-yl)-2-phenylquinoline-6-carboxylic acid?
The IUPAC name of 3-(2-methyl-1,4-diazepin-1-yl)-2-phenylquinoline-6-carboxylic acid (CID 141344383) is 3-(2-methyl-1,4-diazepin-1-yl)-2-phenylquinoline-6-carboxylic acid.
What is the SMILES notation for 3-(2-methyl-1,4-diazepin-1-yl)-2-phenylquinoline-6-carboxylic acid?
The canonical SMILES for 3-(2-methyl-1,4-diazepin-1-yl)-2-phenylquinoline-6-carboxylic acid is CC1=CN=CC=CN1c1cc2cc(C(=O)O)ccc2nc1-c1ccccc1.
What is the InChIKey of 3-(2-methyl-1,4-diazepin-1-yl)-2-phenylquinoline-6-carboxylic acid?
The InChIKey is HQXKTELKJAMARQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H17N3O2/c1-15-14-23-10-5-11-25(15)20-13-18-12-17(22(26)27)8-9-19(18)24-21(20)16-6-3-2-4-7-16/h2-14H,1H3,(H,26,27).
What are the key properties of 3-(2-methyl-1,4-diazepin-1-yl)-2-phenylquinoline-6-carboxylic acid?
3-(2-methyl-1,4-diazepin-1-yl)-2-phenylquinoline-6-carboxylic acid has a molecular weight of 355.40 g/mol, XLogP of 4.87, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-methyl-1,4-diazepin-1-yl)-2-phenylquinoline-6-carboxylic acid is sourced from PubChem (CID 141344383), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).