5-bromo-1,2,3,4-tetrahydronaphthalene;tert-butyl 5-bromo-3,4-dihydro-2H-quinoline-1-carboxylate;1-O-tert-butyl 5-O-methyl 3,4-dihydro-2H-quinoline-1,5-dicarboxylate;5-[fluoro(methoxy)methyl]-1,2,3,4-tetrahydronaphthalene

C52H65Br2FN2O7 — CID 158000518

IUPAC5-bromo-1,2,3,4-tetrahydronaphthalene;tert-butyl 5-bromo-3,4-dihydro-2H-quinoline-1-carboxylate;1-O-tert-butyl 5-O-methyl 3,4-dihydro-2H-quinoline-1,5-dicarboxylate;5-[fluoro(methoxy)methyl]-1,2,3,4-tetrahydronaphthalene
SMILESBrc1cccc2c1CCCC2.CC(C)(C)OC(=O)N1CCCc2c(Br)cccc21.COC(=O)c1cccc2c1CCCN2C(=O)OC(C)(C)C.COC(F)c1cccc2c1CCCC2
InChIInChI=1S/C16H21NO4.C14H18BrNO2.C12H15FO.C10H11Br/c1-16(2,3)21-15(19)17-10-6-8-11-12(14(18)20-4)7-5-9-13(11)17;1-14(2,3)18-13(17)16-9-5-6-10-11(15)7-4-8-12(10)16;1-14-12(13)11-8-4-6-9-5-2-3-7-10(9)11;11-10-7-3-5-8-4-1-2-6-9(8)10/h5,7,9H,6,8,10H2,1-4H3;4,7-8H,5-6,9H2,1-3H3;4,6,8,12H,2-3,5,7H2,1H3;3,5,7H,1-2,4,6H2
InChIKeyFDRFAYKHFCJCPN-UHFFFAOYSA-N
MW1008.90 g/mol
LogP13.81
Rot. Bonds3

About 5-bromo-1,2,3,4-tetrahydronaphthalene;tert-butyl 5-bromo-3,4-dihydro-2H-quinoline-1-carboxylate;1-O-tert-butyl 5-O-methyl 3,4-dihydro-2H-quinoline-1,5-dicarboxylate;5-[fluoro(methoxy)methyl]-1,2,3,4-tetrahydronaphthalene

5-bromo-1,2,3,4-tetrahydronaphthalene;tert-butyl 5-bromo-3,4-dihydro-2H-quinoline-1-carboxylate;1-O-tert-butyl 5-O-methyl 3,4-dihydro-2H-quinoline-1,5-dicarboxylate;5-[fluoro(methoxy)methyl]-1,2,3,4-tetrahydronaphthalene (PubChem CID 158000518) has the molecular formula C52H65Br2FN2O7 and a molecular weight of 1008.90 g/mol. Its IUPAC name is 5-bromo-1,2,3,4-tetrahydronaphthalene;tert-butyl 5-bromo-3,4-dihydro-2H-quinoline-1-carboxylate;1-O-tert-butyl 5-O-methyl 3,4-dihydro-2H-quinoline-1,5-dicarboxylate;5-[fluoro(methoxy)methyl]-1,2,3,4-tetrahydronaphthalene.

Molecular Properties

Compound Name5-bromo-1,2,3,4-tetrahydronaphthalene;tert-butyl 5-bromo-3,4-dihydro-2H-quinoline-1-carboxylate;1-O-tert-butyl 5-O-methyl 3,4-dihydro-2H-quinoline-1,5-dicarboxylate;5-[fluoro(methoxy)methyl]-1,2,3,4-tetrahydronaphthalene
PubChem CID158000518
Molecular FormulaC52H65Br2FN2O7
Molecular Weight1008.90 g/mol
Exact Mass1006.31
IUPAC Name5-bromo-1,2,3,4-tetrahydronaphthalene;tert-butyl 5-bromo-3,4-dihydro-2H-quinoline-1-carboxylate;1-O-tert-butyl 5-O-methyl 3,4-dihydro-2H-quinoline-1,5-dicarboxylate;5-[fluoro(methoxy)methyl]-1,2,3,4-tetrahydronaphthalene
SMILESBrc1cccc2c1CCCC2.CC(C)(C)OC(=O)N1CCCc2c(Br)cccc21.COC(=O)c1cccc2c1CCCN2C(=O)OC(C)(C)C.COC(F)c1cccc2c1CCCC2
InChIInChI=1S/C16H21NO4.C14H18BrNO2.C12H15FO.C10H11Br/c1-16(2,3)21-15(19)17-10-6-8-11-12(14(18)20-4)7-5-9-13(11)17;1-14(2,3)18-13(17)16-9-5-6-10-11(15)7-4-8-12(10)16;1-14-12(13)11-8-4-6-9-5-2-3-7-10(9)11;11-10-7-3-5-8-4-1-2-6-9(8)10/h5,7,9H,6,8,10H2,1-4H3;4,7-8H,5-6,9H2,1-3H3;4,6,8,12H,2-3,5,7H2,1H3;3,5,7H,1-2,4,6H2
InChIKeyFDRFAYKHFCJCPN-UHFFFAOYSA-N
XLogP13.81
TPSA94.61 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms64
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001008.90
LogP ≤ 513.81
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}

Analyze 5-bromo-1,2,3,4-tetrahydronaphthalene;tert-butyl 5-bromo-3,4-dihydro-2H-quinoline-1-carboxylate;1-O-tert-butyl 5-O-methyl 3,4-dihydro-2H-quinoline-1,5-dicarboxylate;5-[fluoro(methoxy)methyl]-1,2,3,4-tetrahydronaphthalene with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

1-O-tert-butyl 5-O-(chloromethyl) 3,4-dihydro-2H-quinoline-1,5-dicarboxylate
CID 165439271
2-O-tert-butyl 8-O-methyl 3,4-dihydro-1H-isoquinoline-2,8-dicarboxylate
CID 118798471
methyl 1-(2,3-dihydro-1-benzofuran-2-carbonyl)-3,4-dihydro-2H-quinoline-5-carboxylate
CID 42890375
tert-butyl 8-acetyl-3,4-dihydro-2H-quinoline-1-carboxylate
CID 83904337
methyl 1-(2,2-dichloro-1-methylcyclopropanecarbonyl)-3,4-dihydro-2H-quinoline-5-carboxylate
CID 75466524
tert-butyl 7-(1,1-difluoropropan-2-ylamino)-3,4-dihydro-2H-quinoline-1-carboxylate
CID 107248618
tert-butyl 6-acetamido-7-(difluoromethyl)-3,4-dihydro-2H-quinoline-1-carboxylate
CID 162753621
methyl 1-(5-bromo-2-methoxyphenyl)sulfonyl-3,4-dihydro-2H-quinoline-5-carboxylate
CID 31757296
tert-butyl 5-bromo-3,4-dihydro-1H-isoquinoline-2-carboxylate;formaldehyde
CID 142416984
tert-butyl 7-methoxy-3,4-dihydro-2H-quinoline-1-carboxylate
CID 59556816
tert-butyl 7-(methylsulfanylamino)-3,4-dihydro-2H-quinoline-1-carboxylate
CID 143416963
tert-butyl 7-methyl-3,4-dihydro-2H-quinoline-1-carboxylate
CID 72710357

Frequently Asked Questions

What is the IUPAC name of 5-bromo-1,2,3,4-tetrahydronaphthalene;tert-butyl 5-bromo-3,4-dihydro-2H-quinoline-1-carboxylate;1-O-tert-butyl 5-O-methyl 3,4-dihydro-2H-quinoline-1,5-dicarboxylate;5-[fluoro(methoxy)methyl]-1,2,3,4-tetrahydronaphthalene?
The IUPAC name of 5-bromo-1,2,3,4-tetrahydronaphthalene;tert-butyl 5-bromo-3,4-dihydro-2H-quinoline-1-carboxylate;1-O-tert-butyl 5-O-methyl 3,4-dihydro-2H-quinoline-1,5-dicarboxylate;5-[fluoro(methoxy)methyl]-1,2,3,4-tetrahydronaphthalene (CID 158000518) is 5-bromo-1,2,3,4-tetrahydronaphthalene;tert-butyl 5-bromo-3,4-dihydro-2H-quinoline-1-carboxylate;1-O-tert-butyl 5-O-methyl 3,4-dihydro-2H-quinoline-1,5-dicarboxylate;5-[fluoro(methoxy)methyl]-1,2,3,4-tetrahydronaphthalene.
What is the SMILES notation for 5-bromo-1,2,3,4-tetrahydronaphthalene;tert-butyl 5-bromo-3,4-dihydro-2H-quinoline-1-carboxylate;1-O-tert-butyl 5-O-methyl 3,4-dihydro-2H-quinoline-1,5-dicarboxylate;5-[fluoro(methoxy)methyl]-1,2,3,4-tetrahydronaphthalene?
The canonical SMILES for 5-bromo-1,2,3,4-tetrahydronaphthalene;tert-butyl 5-bromo-3,4-dihydro-2H-quinoline-1-carboxylate;1-O-tert-butyl 5-O-methyl 3,4-dihydro-2H-quinoline-1,5-dicarboxylate;5-[fluoro(methoxy)methyl]-1,2,3,4-tetrahydronaphthalene is Brc1cccc2c1CCCC2.CC(C)(C)OC(=O)N1CCCc2c(Br)cccc21.COC(=O)c1cccc2c1CCCN2C(=O)OC(C)(C)C.COC(F)c1cccc2c1CCCC2.
What is the InChIKey of 5-bromo-1,2,3,4-tetrahydronaphthalene;tert-butyl 5-bromo-3,4-dihydro-2H-quinoline-1-carboxylate;1-O-tert-butyl 5-O-methyl 3,4-dihydro-2H-quinoline-1,5-dicarboxylate;5-[fluoro(methoxy)methyl]-1,2,3,4-tetrahydronaphthalene?
The InChIKey is FDRFAYKHFCJCPN-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H21NO4.C14H18BrNO2.C12H15FO.C10H11Br/c1-16(2,3)21-15(19)17-10-6-8-11-12(14(18)20-4)7-5-9-13(11)17;1-14(2,3)18-13(17)16-9-5-6-10-11(15)7-4-8-12(10)16;1-14-12(13)11-8-4-6-9-5-2-3-7-10(9)11;11-10-7-3-5-8-4-1-2-6-9(8)10/h5,7,9H,6,8,10H2,1-4H3;4,7-8H,5-6,9H2,1-3H3;4,6,8,12H,2-3,5,7H2,1H3;3,5,7H,1-2,4,6H2.
What are the key properties of 5-bromo-1,2,3,4-tetrahydronaphthalene;tert-butyl 5-bromo-3,4-dihydro-2H-quinoline-1-carboxylate;1-O-tert-butyl 5-O-methyl 3,4-dihydro-2H-quinoline-1,5-dicarboxylate;5-[fluoro(methoxy)methyl]-1,2,3,4-tetrahydronaphthalene?
5-bromo-1,2,3,4-tetrahydronaphthalene;tert-butyl 5-bromo-3,4-dihydro-2H-quinoline-1-carboxylate;1-O-tert-butyl 5-O-methyl 3,4-dihydro-2H-quinoline-1,5-dicarboxylate;5-[fluoro(methoxy)methyl]-1,2,3,4-tetrahydronaphthalene has a molecular weight of 1008.90 g/mol, XLogP of 13.81, 3 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-1,2,3,4-tetrahydronaphthalene;tert-butyl 5-bromo-3,4-dihydro-2H-quinoline-1-carboxylate;1-O-tert-butyl 5-O-methyl 3,4-dihydro-2H-quinoline-1,5-dicarboxylate;5-[fluoro(methoxy)methyl]-1,2,3,4-tetrahydronaphthalene is sourced from PubChem (CID 158000518), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).