dimethyl 1-benzyl-7-fluoro-10,10-dimethyl-2-phenyl-4,4a,5,10a-tetrahydro-2H-benzo[g]quinoline-3,3-dicarboxylate

C32H34FNO4 — CID 177394409

IUPACdimethyl 1-benzyl-7-fluoro-10,10-dimethyl-2-phenyl-4,4a,5,10a-tetrahydro-2H-benzo[g]quinoline-3,3-dicarboxylate
SMILESCOC(=O)C1(C(=O)OC)CC2Cc3cc(F)ccc3C(C)(C)C2N(Cc2ccccc2)C1c1ccccc1
InChIInChI=1S/C32H34FNO4/c1-31(2)26-16-15-25(33)18-23(26)17-24-19-32(29(35)37-3,30(36)38-4)28(22-13-9-6-10-14-22)34(27(24)31)20-21-11-7-5-8-12-21/h5-16,18,24,27-28H,17,19-20H2,1-4H3
InChIKeyLXIBKXUUHONRHX-UHFFFAOYSA-N
MW515.63 g/mol
LogP5.62
Rot. Bonds5

About dimethyl 1-benzyl-7-fluoro-10,10-dimethyl-2-phenyl-4,4a,5,10a-tetrahydro-2H-benzo[g]quinoline-3,3-dicarboxylate

dimethyl 1-benzyl-7-fluoro-10,10-dimethyl-2-phenyl-4,4a,5,10a-tetrahydro-2H-benzo[g]quinoline-3,3-dicarboxylate (PubChem CID 177394409) has the molecular formula C32H34FNO4 and a molecular weight of 515.63 g/mol. Its IUPAC name is dimethyl 1-benzyl-7-fluoro-10,10-dimethyl-2-phenyl-4,4a,5,10a-tetrahydro-2H-benzo[g]quinoline-3,3-dicarboxylate.

Molecular Properties

Compound Namedimethyl 1-benzyl-7-fluoro-10,10-dimethyl-2-phenyl-4,4a,5,10a-tetrahydro-2H-benzo[g]quinoline-3,3-dicarboxylate
PubChem CID177394409
Molecular FormulaC32H34FNO4
Molecular Weight515.63 g/mol
Exact Mass515.25
IUPAC Namedimethyl 1-benzyl-7-fluoro-10,10-dimethyl-2-phenyl-4,4a,5,10a-tetrahydro-2H-benzo[g]quinoline-3,3-dicarboxylate
SMILESCOC(=O)C1(C(=O)OC)CC2Cc3cc(F)ccc3C(C)(C)C2N(Cc2ccccc2)C1c1ccccc1
InChIInChI=1S/C32H34FNO4/c1-31(2)26-16-15-25(33)18-23(26)17-24-19-32(29(35)37-3,30(36)38-4)28(22-13-9-6-10-14-22)34(27(24)31)20-21-11-7-5-8-12-21/h5-16,18,24,27-28H,17,19-20H2,1-4H3
InChIKeyLXIBKXUUHONRHX-UHFFFAOYSA-N
XLogP5.62
TPSA55.84 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500515.63
LogP ≤ 55.62
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of dimethyl 1-benzyl-7-fluoro-10,10-dimethyl-2-phenyl-4,4a,5,10a-tetrahydro-2H-benzo[g]quinoline-3,3-dicarboxylate?
The IUPAC name of dimethyl 1-benzyl-7-fluoro-10,10-dimethyl-2-phenyl-4,4a,5,10a-tetrahydro-2H-benzo[g]quinoline-3,3-dicarboxylate (CID 177394409) is dimethyl 1-benzyl-7-fluoro-10,10-dimethyl-2-phenyl-4,4a,5,10a-tetrahydro-2H-benzo[g]quinoline-3,3-dicarboxylate.
What is the SMILES notation for dimethyl 1-benzyl-7-fluoro-10,10-dimethyl-2-phenyl-4,4a,5,10a-tetrahydro-2H-benzo[g]quinoline-3,3-dicarboxylate?
The canonical SMILES for dimethyl 1-benzyl-7-fluoro-10,10-dimethyl-2-phenyl-4,4a,5,10a-tetrahydro-2H-benzo[g]quinoline-3,3-dicarboxylate is COC(=O)C1(C(=O)OC)CC2Cc3cc(F)ccc3C(C)(C)C2N(Cc2ccccc2)C1c1ccccc1.
What is the InChIKey of dimethyl 1-benzyl-7-fluoro-10,10-dimethyl-2-phenyl-4,4a,5,10a-tetrahydro-2H-benzo[g]quinoline-3,3-dicarboxylate?
The InChIKey is LXIBKXUUHONRHX-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H34FNO4/c1-31(2)26-16-15-25(33)18-23(26)17-24-19-32(29(35)37-3,30(36)38-4)28(22-13-9-6-10-14-22)34(27(24)31)20-21-11-7-5-8-12-21/h5-16,18,24,27-28H,17,19-20H2,1-4H3.
What are the key properties of dimethyl 1-benzyl-7-fluoro-10,10-dimethyl-2-phenyl-4,4a,5,10a-tetrahydro-2H-benzo[g]quinoline-3,3-dicarboxylate?
dimethyl 1-benzyl-7-fluoro-10,10-dimethyl-2-phenyl-4,4a,5,10a-tetrahydro-2H-benzo[g]quinoline-3,3-dicarboxylate has a molecular weight of 515.63 g/mol, XLogP of 5.62, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl 1-benzyl-7-fluoro-10,10-dimethyl-2-phenyl-4,4a,5,10a-tetrahydro-2H-benzo[g]quinoline-3,3-dicarboxylate is sourced from PubChem (CID 177394409), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).