9H-fluoren-9-ylmethyl (4R)-8-bromo-4-ethyl-5-methoxy-7-methyl-3,4-dihydro-2H-quinoline-1-carboxylate

C28H28BrNO3 — CID 167709506

IUPAC9H-fluoren-9-ylmethyl (4R)-8-bromo-4-ethyl-5-methoxy-7-methyl-3,4-dihydro-2H-quinoline-1-carboxylate
SMILESCC[C@@H]1CCN(C(=O)OCC2c3ccccc3-c3ccccc32)c2c(Br)c(C)cc(OC)c21
InChIInChI=1S/C28H28BrNO3/c1-4-18-13-14-30(27-25(18)24(32-3)15-17(2)26(27)29)28(31)33-16-23-21-11-7-5-9-19(21)20-10-6-8-12-22(20)23/h5-12,15,18,23H,4,13-14,16H2,1-3H3/t18-/m1/s1
InChIKeyAUNMJPVFIVDHER-GOSISDBHSA-N
MW506.44 g/mol
LogP7.42
Rot. Bonds4

About 9H-fluoren-9-ylmethyl (4R)-8-bromo-4-ethyl-5-methoxy-7-methyl-3,4-dihydro-2H-quinoline-1-carboxylate

9H-fluoren-9-ylmethyl (4R)-8-bromo-4-ethyl-5-methoxy-7-methyl-3,4-dihydro-2H-quinoline-1-carboxylate (PubChem CID 167709506) has the molecular formula C28H28BrNO3 and a molecular weight of 506.44 g/mol. Its IUPAC name is 9H-fluoren-9-ylmethyl (4R)-8-bromo-4-ethyl-5-methoxy-7-methyl-3,4-dihydro-2H-quinoline-1-carboxylate.

Molecular Properties

Compound Name9H-fluoren-9-ylmethyl (4R)-8-bromo-4-ethyl-5-methoxy-7-methyl-3,4-dihydro-2H-quinoline-1-carboxylate
PubChem CID167709506
Molecular FormulaC28H28BrNO3
Molecular Weight506.44 g/mol
Exact Mass505.13
IUPAC Name9H-fluoren-9-ylmethyl (4R)-8-bromo-4-ethyl-5-methoxy-7-methyl-3,4-dihydro-2H-quinoline-1-carboxylate
SMILESCC[C@@H]1CCN(C(=O)OCC2c3ccccc3-c3ccccc32)c2c(Br)c(C)cc(OC)c21
InChIInChI=1S/C28H28BrNO3/c1-4-18-13-14-30(27-25(18)24(32-3)15-17(2)26(27)29)28(31)33-16-23-21-11-7-5-9-19(21)20-10-6-8-12-22(20)23/h5-12,15,18,23H,4,13-14,16H2,1-3H3/t18-/m1/s1
InChIKeyAUNMJPVFIVDHER-GOSISDBHSA-N
XLogP7.42
TPSA38.77 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500506.44
LogP ≤ 57.42
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze 9H-fluoren-9-ylmethyl (4R)-8-bromo-4-ethyl-5-methoxy-7-methyl-3,4-dihydro-2H-quinoline-1-carboxylate with MolForge

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Related Compounds

9H-fluoren-9-ylmethyl (4R)-4-ethyl-5-methoxy-7-methyl-3,4-dihydro-2H-quinoline-1-carboxylate
CID 167639273
9H-fluoren-9-ylmethyl (4R)-4-ethyl-5,7-dihydroxy-6-[(1R,6R)-3-methyl-6-prop-1-en-2-ylcyclohex-2-en-1-yl]-3,4-dihydro-2H-quinoline-1-carboxylate
CID 165152639
9H-fluoren-9-ylmethyl 3-(4-methoxy-2,5-dimethylbenzoyl)-8-azabicyclo[3.2.1]octane-8-carboxylate
CID 171940697
9H-fluoren-9-ylmethyl 4-acetylpiperazine-1-carboxylate
CID 59751608
9H-fluoren-9-ylmethyl 3-(2,6-dimethoxyphenyl)-3-hydroxy-8-azabicyclo[3.2.1]octane-8-carboxylate
CID 171955278
9H-fluoren-9-ylmethyl 3-(3-methoxy-4-methylbenzoyl)-8-azabicyclo[3.2.1]octane-8-carboxylate
CID 171947058
9H-fluoren-9-ylmethyl 3-ethyl-4-hydroxypyrrolidine-1-carboxylate
CID 76652146
1-[(4R)-4-ethyl-5-methoxy-7-methyl-3,4-dihydro-2H-quinolin-1-yl]ethanone
CID 167633246
9H-fluoren-9-ylmethyl 3-hydroxy-3-(4-methoxy-3-methylphenyl)-8-azabicyclo[3.2.1]octane-8-carboxylate
CID 171961413
9H-fluoren-9-ylmethyl 7-(4-methoxy-2,5-dimethylbenzoyl)-3-oxa-9-azabicyclo[3.3.1]nonane-9-carboxylate
CID 171940716
3-[(2S)-1-(9H-fluoren-9-ylmethoxycarbonyl)pyrrolidin-2-yl]-3-methoxy-2-methylpropanoic acid
CID 71028235
9H-fluoren-9-ylmethyl 6-amino-2,3-dihydro-1,4-benzoxazine-4-carboxylate
CID 177172610

Frequently Asked Questions

What is the IUPAC name of 9H-fluoren-9-ylmethyl (4R)-8-bromo-4-ethyl-5-methoxy-7-methyl-3,4-dihydro-2H-quinoline-1-carboxylate?
The IUPAC name of 9H-fluoren-9-ylmethyl (4R)-8-bromo-4-ethyl-5-methoxy-7-methyl-3,4-dihydro-2H-quinoline-1-carboxylate (CID 167709506) is 9H-fluoren-9-ylmethyl (4R)-8-bromo-4-ethyl-5-methoxy-7-methyl-3,4-dihydro-2H-quinoline-1-carboxylate.
What is the SMILES notation for 9H-fluoren-9-ylmethyl (4R)-8-bromo-4-ethyl-5-methoxy-7-methyl-3,4-dihydro-2H-quinoline-1-carboxylate?
The canonical SMILES for 9H-fluoren-9-ylmethyl (4R)-8-bromo-4-ethyl-5-methoxy-7-methyl-3,4-dihydro-2H-quinoline-1-carboxylate is CC[C@@H]1CCN(C(=O)OCC2c3ccccc3-c3ccccc32)c2c(Br)c(C)cc(OC)c21.
What is the InChIKey of 9H-fluoren-9-ylmethyl (4R)-8-bromo-4-ethyl-5-methoxy-7-methyl-3,4-dihydro-2H-quinoline-1-carboxylate?
The InChIKey is AUNMJPVFIVDHER-GOSISDBHSA-N. The full InChI is InChI=1S/C28H28BrNO3/c1-4-18-13-14-30(27-25(18)24(32-3)15-17(2)26(27)29)28(31)33-16-23-21-11-7-5-9-19(21)20-10-6-8-12-22(20)23/h5-12,15,18,23H,4,13-14,16H2,1-3H3/t18-/m1/s1.
What are the key properties of 9H-fluoren-9-ylmethyl (4R)-8-bromo-4-ethyl-5-methoxy-7-methyl-3,4-dihydro-2H-quinoline-1-carboxylate?
9H-fluoren-9-ylmethyl (4R)-8-bromo-4-ethyl-5-methoxy-7-methyl-3,4-dihydro-2H-quinoline-1-carboxylate has a molecular weight of 506.44 g/mol, XLogP of 7.42, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 9H-fluoren-9-ylmethyl (4R)-8-bromo-4-ethyl-5-methoxy-7-methyl-3,4-dihydro-2H-quinoline-1-carboxylate is sourced from PubChem (CID 167709506), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).