cycloheptyl 4-(3-fluorophenyl)-2-methyl-5-oxo-4,4a,6,7-tetrahydro-1H-quinoline-3-carboxylate

C24H28FNO3 — CID 4233053

IUPACcycloheptyl 4-(3-fluorophenyl)-2-methyl-5-oxo-4,4a,6,7-tetrahydro-1H-quinoline-3-carboxylate
SMILESCC1=C(C(=O)OC2CCCCCC2)C(c2cccc(F)c2)C2C(=O)CCC=C2N1
InChIInChI=1S/C24H28FNO3/c1-15-21(24(28)29-18-10-4-2-3-5-11-18)22(16-8-6-9-17(25)14-16)23-19(26-15)12-7-13-20(23)27/h6,8-9,12,14,18,22-23,26H,2-5,7,10-11,13H2,1H3
InChIKeyOBSIEQZDYTUQQU-UHFFFAOYSA-N
MW397.49 g/mol
LogP4.92
Rot. Bonds3

About cycloheptyl 4-(3-fluorophenyl)-2-methyl-5-oxo-4,4a,6,7-tetrahydro-1H-quinoline-3-carboxylate

cycloheptyl 4-(3-fluorophenyl)-2-methyl-5-oxo-4,4a,6,7-tetrahydro-1H-quinoline-3-carboxylate (PubChem CID 4233053) has the molecular formula C24H28FNO3 and a molecular weight of 397.49 g/mol. Its IUPAC name is cycloheptyl 4-(3-fluorophenyl)-2-methyl-5-oxo-4,4a,6,7-tetrahydro-1H-quinoline-3-carboxylate.

Molecular Properties

Compound Namecycloheptyl 4-(3-fluorophenyl)-2-methyl-5-oxo-4,4a,6,7-tetrahydro-1H-quinoline-3-carboxylate
PubChem CID4233053
Molecular FormulaC24H28FNO3
Molecular Weight397.49 g/mol
Exact Mass397.21
IUPAC Namecycloheptyl 4-(3-fluorophenyl)-2-methyl-5-oxo-4,4a,6,7-tetrahydro-1H-quinoline-3-carboxylate
SMILESCC1=C(C(=O)OC2CCCCCC2)C(c2cccc(F)c2)C2C(=O)CCC=C2N1
InChIInChI=1S/C24H28FNO3/c1-15-21(24(28)29-18-10-4-2-3-5-11-18)22(16-8-6-9-17(25)14-16)23-19(26-15)12-7-13-20(23)27/h6,8-9,12,14,18,22-23,26H,2-5,7,10-11,13H2,1H3
InChIKeyOBSIEQZDYTUQQU-UHFFFAOYSA-N
XLogP4.92
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500397.49
LogP ≤ 54.92
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze cycloheptyl 4-(3-fluorophenyl)-2-methyl-5-oxo-4,4a,6,7-tetrahydro-1H-quinoline-3-carboxylate with MolForge

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Related Compounds

cyclohexyl 4-(3-methoxyphenyl)-2-methyl-5-oxo-4,4a,6,7-tetrahydro-1H-quinoline-3-carboxylate
CID 5069321
cyclohexyl 4-(4-bromophenyl)-2-methyl-5-oxo-4,4a,6,7-tetrahydro-1H-quinoline-3-carboxylate
CID 4118899
4-(3-fluorophenyl)-2-methyl-3-(piperidine-1-carbonyl)-4,4a,6,7-tetrahydro-1H-quinolin-5-one
CID 4099241
cyclohexyl 4-[4-(dimethylamino)phenyl]-2-methyl-5-oxo-4,4a,6,7-tetrahydro-1H-quinoline-3-carboxylate
CID 5045436
cyclopentyl 2-methyl-4-(5-methylthiophen-2-yl)-5-oxo-4,4a,6,7-tetrahydro-1H-quinoline-3-carboxylate
CID 4755503
propan-2-yl 4-(3-bromophenyl)-2-methyl-5-oxo-4,4a,6,7-tetrahydro-1H-quinoline-3-carboxylate
CID 3503357
methyl 4-(2,5-difluorophenyl)-2-methyl-5-oxo-4,4a,6,7-tetrahydro-1H-quinoline-3-carboxylate
CID 3385256
methyl 4-(4-methoxycarbonylphenyl)-2-methyl-5-oxo-4,4a,6,7-tetrahydro-1H-quinoline-3-carboxylate
CID 5069316
cyclopentyl (4S)-4-(3-fluorophenyl)-2,7,7-trimethyl-5-oxo-1,4,6,8-tetrahydroquinoline-3-carboxylate
CID 1049450
methyl 4-(3-hydroxy-4-methoxyphenyl)-2-methyl-5-oxo-4,4a,6,7-tetrahydro-1H-quinoline-3-carboxylate
CID 4284679
2-phenylethyl 2-methyl-5-oxo-4-phenyl-4,4a,6,7-tetrahydro-1H-quinoline-3-carboxylate
CID 4081623
cyclohexyl 4-(1,3-benzodioxol-5-yl)-2-methyl-5-oxo-7-phenyl-4,4a,6,7-tetrahydro-1H-quinoline-3-carboxylate
CID 4117215

Frequently Asked Questions

What is the IUPAC name of cycloheptyl 4-(3-fluorophenyl)-2-methyl-5-oxo-4,4a,6,7-tetrahydro-1H-quinoline-3-carboxylate?
The IUPAC name of cycloheptyl 4-(3-fluorophenyl)-2-methyl-5-oxo-4,4a,6,7-tetrahydro-1H-quinoline-3-carboxylate (CID 4233053) is cycloheptyl 4-(3-fluorophenyl)-2-methyl-5-oxo-4,4a,6,7-tetrahydro-1H-quinoline-3-carboxylate.
What is the SMILES notation for cycloheptyl 4-(3-fluorophenyl)-2-methyl-5-oxo-4,4a,6,7-tetrahydro-1H-quinoline-3-carboxylate?
The canonical SMILES for cycloheptyl 4-(3-fluorophenyl)-2-methyl-5-oxo-4,4a,6,7-tetrahydro-1H-quinoline-3-carboxylate is CC1=C(C(=O)OC2CCCCCC2)C(c2cccc(F)c2)C2C(=O)CCC=C2N1.
What is the InChIKey of cycloheptyl 4-(3-fluorophenyl)-2-methyl-5-oxo-4,4a,6,7-tetrahydro-1H-quinoline-3-carboxylate?
The InChIKey is OBSIEQZDYTUQQU-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H28FNO3/c1-15-21(24(28)29-18-10-4-2-3-5-11-18)22(16-8-6-9-17(25)14-16)23-19(26-15)12-7-13-20(23)27/h6,8-9,12,14,18,22-23,26H,2-5,7,10-11,13H2,1H3.
What are the key properties of cycloheptyl 4-(3-fluorophenyl)-2-methyl-5-oxo-4,4a,6,7-tetrahydro-1H-quinoline-3-carboxylate?
cycloheptyl 4-(3-fluorophenyl)-2-methyl-5-oxo-4,4a,6,7-tetrahydro-1H-quinoline-3-carboxylate has a molecular weight of 397.49 g/mol, XLogP of 4.92, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for cycloheptyl 4-(3-fluorophenyl)-2-methyl-5-oxo-4,4a,6,7-tetrahydro-1H-quinoline-3-carboxylate is sourced from PubChem (CID 4233053), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).