3-O-cycloheptyl 6-O-methyl (4R,6S,7S)-4-(2-fluorophenyl)-2,7-dimethyl-5-oxo-4,6,7,8-tetrahydro-1H-quinoline-3,6-dicarboxylate

C27H32FNO5 — CID 29056362

IUPAC3-O-cycloheptyl 6-O-methyl (4R,6S,7S)-4-(2-fluorophenyl)-2,7-dimethyl-5-oxo-4,6,7,8-tetrahydro-1H-quinoline-3,6-dicarboxylate
SMILESCOC(=O)[C@@H]1C(=O)C2=C(C[C@@H]1C)NC(C)=C(C(=O)OC1CCCCCC1)[C@@H]2c1ccccc1F
InChIInChI=1S/C27H32FNO5/c1-15-14-20-24(25(30)21(15)26(31)33-3)23(18-12-8-9-13-19(18)28)22(16(2)29-20)27(32)34-17-10-6-4-5-7-11-17/h8-9,12-13,15,17,21,23,29H,4-7,10-11,14H2,1-3H3/t15-,21-,23-/m0/s1
InChIKeyUCECTPQPSJGOAW-GNOCETLISA-N
MW469.55 g/mol
LogP4.70
Rot. Bonds4

About 3-O-cycloheptyl 6-O-methyl (4R,6S,7S)-4-(2-fluorophenyl)-2,7-dimethyl-5-oxo-4,6,7,8-tetrahydro-1H-quinoline-3,6-dicarboxylate

3-O-cycloheptyl 6-O-methyl (4R,6S,7S)-4-(2-fluorophenyl)-2,7-dimethyl-5-oxo-4,6,7,8-tetrahydro-1H-quinoline-3,6-dicarboxylate (PubChem CID 29056362) has the molecular formula C27H32FNO5 and a molecular weight of 469.55 g/mol. Its IUPAC name is 3-O-cycloheptyl 6-O-methyl (4R,6S,7S)-4-(2-fluorophenyl)-2,7-dimethyl-5-oxo-4,6,7,8-tetrahydro-1H-quinoline-3,6-dicarboxylate.

Molecular Properties

Compound Name3-O-cycloheptyl 6-O-methyl (4R,6S,7S)-4-(2-fluorophenyl)-2,7-dimethyl-5-oxo-4,6,7,8-tetrahydro-1H-quinoline-3,6-dicarboxylate
PubChem CID29056362
Molecular FormulaC27H32FNO5
Molecular Weight469.55 g/mol
Exact Mass469.23
IUPAC Name3-O-cycloheptyl 6-O-methyl (4R,6S,7S)-4-(2-fluorophenyl)-2,7-dimethyl-5-oxo-4,6,7,8-tetrahydro-1H-quinoline-3,6-dicarboxylate
SMILESCOC(=O)[C@@H]1C(=O)C2=C(C[C@@H]1C)NC(C)=C(C(=O)OC1CCCCCC1)[C@@H]2c1ccccc1F
InChIInChI=1S/C27H32FNO5/c1-15-14-20-24(25(30)21(15)26(31)33-3)23(18-12-8-9-13-19(18)28)22(16(2)29-20)27(32)34-17-10-6-4-5-7-11-17/h8-9,12-13,15,17,21,23,29H,4-7,10-11,14H2,1-3H3/t15-,21-,23-/m0/s1
InChIKeyUCECTPQPSJGOAW-GNOCETLISA-N
XLogP4.70
TPSA81.70 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500469.55
LogP ≤ 54.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

Analyze 3-O-cycloheptyl 6-O-methyl (4R,6S,7S)-4-(2-fluorophenyl)-2,7-dimethyl-5-oxo-4,6,7,8-tetrahydro-1H-quinoline-3,6-dicarboxylate with MolForge

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Related Compounds

3-O-cycloheptyl 6-O-methyl 4-(2-fluorophenyl)-2,7-dimethyl-5-oxo-4,6,7,8-tetrahydro-1H-quinoline-3,6-dicarboxylate
CID 5322588
3-O-cyclohexyl 6-O-methyl (4R,6S,7S)-4-(2-fluorophenyl)-2,7-dimethyl-5-oxo-4,6,7,8-tetrahydro-1H-quinoline-3,6-dicarboxylate
CID 28881748
3-O-ethyl 6-O-methyl 4-(2-fluorophenyl)-2,7-dimethyl-5-oxo-4,6,7,8-tetrahydro-1H-quinoline-3,6-dicarboxylate
CID 3158462
3-O-cyclopentyl 6-O-methyl 4-(4-fluorophenyl)-2,7-dimethyl-5-oxo-4,6,7,8-tetrahydro-1H-quinoline-3,6-dicarboxylate
CID 2959999
3-O-cyclohexyl 6-O-methyl (4S,6S,7R)-4-(2,3-dimethoxyphenyl)-2,7-dimethyl-5-oxo-4,6,7,8-tetrahydro-1H-quinoline-3,6-dicarboxylate
CID 98260561
6-O-methyl 3-O-propan-2-yl (4S,6R,7S)-4-(2-fluorophenyl)-2,7-dimethyl-5-oxo-4,6,7,8-tetrahydro-1H-quinoline-3,6-dicarboxylate
CID 1094769
3-O-cyclohexyl 6-O-methyl (4R,6S,7R)-2,7-dimethyl-4-(5-methylfuran-2-yl)-5-oxo-4,6,7,8-tetrahydro-1H-quinoline-3,6-dicarboxylate
CID 51406535
3-O-cycloheptyl 6-O-methyl (4R,6R,7S)-4-(3-fluorophenyl)-2,7-dimethyl-5-oxo-4,6,7,8-tetrahydro-1H-quinoline-3,6-dicarboxylate
CID 51407007
3-O-cyclohexyl 6-O-methyl 4-(4-chlorophenyl)-2,7-dimethyl-5-oxo-4,6,7,8-tetrahydro-1H-quinoline-3,6-dicarboxylate
CID 5127297
3-O-cyclopentyl 6-O-methyl 2,7-dimethyl-4-(5-methylfuran-2-yl)-5-oxo-4,6,7,8-tetrahydro-1H-quinoline-3,6-dicarboxylate
CID 5050743
3-O-cyclopentyl 6-O-methyl (4R,6S,7R)-4-(3-fluorophenyl)-2,7-dimethyl-5-oxo-4,6,7,8-tetrahydro-1H-quinoline-3,6-dicarboxylate
CID 6559651
3-O-cyclohexyl 6-O-methyl (4S,6R,7S)-4-(4-hydroxyphenyl)-2,7-dimethyl-5-oxo-4,6,7,8-tetrahydro-1H-quinoline-3,6-dicarboxylate
CID 51406728

Frequently Asked Questions

What is the IUPAC name of 3-O-cycloheptyl 6-O-methyl (4R,6S,7S)-4-(2-fluorophenyl)-2,7-dimethyl-5-oxo-4,6,7,8-tetrahydro-1H-quinoline-3,6-dicarboxylate?
The IUPAC name of 3-O-cycloheptyl 6-O-methyl (4R,6S,7S)-4-(2-fluorophenyl)-2,7-dimethyl-5-oxo-4,6,7,8-tetrahydro-1H-quinoline-3,6-dicarboxylate (CID 29056362) is 3-O-cycloheptyl 6-O-methyl (4R,6S,7S)-4-(2-fluorophenyl)-2,7-dimethyl-5-oxo-4,6,7,8-tetrahydro-1H-quinoline-3,6-dicarboxylate.
What is the SMILES notation for 3-O-cycloheptyl 6-O-methyl (4R,6S,7S)-4-(2-fluorophenyl)-2,7-dimethyl-5-oxo-4,6,7,8-tetrahydro-1H-quinoline-3,6-dicarboxylate?
The canonical SMILES for 3-O-cycloheptyl 6-O-methyl (4R,6S,7S)-4-(2-fluorophenyl)-2,7-dimethyl-5-oxo-4,6,7,8-tetrahydro-1H-quinoline-3,6-dicarboxylate is COC(=O)[C@@H]1C(=O)C2=C(C[C@@H]1C)NC(C)=C(C(=O)OC1CCCCCC1)[C@@H]2c1ccccc1F.
What is the InChIKey of 3-O-cycloheptyl 6-O-methyl (4R,6S,7S)-4-(2-fluorophenyl)-2,7-dimethyl-5-oxo-4,6,7,8-tetrahydro-1H-quinoline-3,6-dicarboxylate?
The InChIKey is UCECTPQPSJGOAW-GNOCETLISA-N. The full InChI is InChI=1S/C27H32FNO5/c1-15-14-20-24(25(30)21(15)26(31)33-3)23(18-12-8-9-13-19(18)28)22(16(2)29-20)27(32)34-17-10-6-4-5-7-11-17/h8-9,12-13,15,17,21,23,29H,4-7,10-11,14H2,1-3H3/t15-,21-,23-/m0/s1.
What are the key properties of 3-O-cycloheptyl 6-O-methyl (4R,6S,7S)-4-(2-fluorophenyl)-2,7-dimethyl-5-oxo-4,6,7,8-tetrahydro-1H-quinoline-3,6-dicarboxylate?
3-O-cycloheptyl 6-O-methyl (4R,6S,7S)-4-(2-fluorophenyl)-2,7-dimethyl-5-oxo-4,6,7,8-tetrahydro-1H-quinoline-3,6-dicarboxylate has a molecular weight of 469.55 g/mol, XLogP of 4.70, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-O-cycloheptyl 6-O-methyl (4R,6S,7S)-4-(2-fluorophenyl)-2,7-dimethyl-5-oxo-4,6,7,8-tetrahydro-1H-quinoline-3,6-dicarboxylate is sourced from PubChem (CID 29056362), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).