1-(6-bromo-2-methoxyquinolin-3-yl)-4-(dimethylamino)-1-(4-fluorophenyl)-2-naphthalen-1-ylbutan-2-ol

C32H30BrFN2O2 — CID 15979783

IUPAC1-(6-bromo-2-methoxyquinolin-3-yl)-4-(dimethylamino)-1-(4-fluorophenyl)-2-naphthalen-1-ylbutan-2-ol
SMILESCOc1nc2ccc(Br)cc2cc1C(c1ccc(F)cc1)C(O)(CCN(C)C)c1cccc2ccccc12
InChIInChI=1S/C32H30BrFN2O2/c1-36(2)18-17-32(37,28-10-6-8-21-7-4-5-9-26(21)28)30(22-11-14-25(34)15-12-22)27-20-23-19-24(33)13-16-29(23)35-31(27)38-3/h4-16,19-20,30,37H,17-18H2,1-3H3
InChIKeyUWHDMGSXTNJBTA-UHFFFAOYSA-N
MW573.51 g/mol
LogP7.27
Rot. Bonds8

About 1-(6-bromo-2-methoxyquinolin-3-yl)-4-(dimethylamino)-1-(4-fluorophenyl)-2-naphthalen-1-ylbutan-2-ol

1-(6-bromo-2-methoxyquinolin-3-yl)-4-(dimethylamino)-1-(4-fluorophenyl)-2-naphthalen-1-ylbutan-2-ol (PubChem CID 15979783) has the molecular formula C32H30BrFN2O2 and a molecular weight of 573.51 g/mol. Its IUPAC name is 1-(6-bromo-2-methoxyquinolin-3-yl)-4-(dimethylamino)-1-(4-fluorophenyl)-2-naphthalen-1-ylbutan-2-ol.

Molecular Properties

Compound Name1-(6-bromo-2-methoxyquinolin-3-yl)-4-(dimethylamino)-1-(4-fluorophenyl)-2-naphthalen-1-ylbutan-2-ol
PubChem CID15979783
Molecular FormulaC32H30BrFN2O2
Molecular Weight573.51 g/mol
Exact Mass572.15
IUPAC Name1-(6-bromo-2-methoxyquinolin-3-yl)-4-(dimethylamino)-1-(4-fluorophenyl)-2-naphthalen-1-ylbutan-2-ol
SMILESCOc1nc2ccc(Br)cc2cc1C(c1ccc(F)cc1)C(O)(CCN(C)C)c1cccc2ccccc12
InChIInChI=1S/C32H30BrFN2O2/c1-36(2)18-17-32(37,28-10-6-8-21-7-4-5-9-26(21)28)30(22-11-14-25(34)15-12-22)27-20-23-19-24(33)13-16-29(23)35-31(27)38-3/h4-16,19-20,30,37H,17-18H2,1-3H3
InChIKeyUWHDMGSXTNJBTA-UHFFFAOYSA-N
XLogP7.27
TPSA45.59 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500573.51
LogP ≤ 57.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze 1-(6-bromo-2-methoxyquinolin-3-yl)-4-(dimethylamino)-1-(4-fluorophenyl)-2-naphthalen-1-ylbutan-2-ol with MolForge

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Related Compounds

Bedaquiline
CID 5388906
Bedaquiline Fumarate
CID 24812732
Tbaj-587
CID 138319677
1-(6-Bromo-2-methoxy-3-quinolyl)-4-(dimethylamino)-2-(1-naphthyl)-1-phenyl-butan-2-ol
CID 10437679
(1S,2S)-1-(6-Bromo-2-methoxyquinolin-3-yl)-4-(dimethylamino)-2-(naphthalen-1-yl)-1-phenylbutan-2-ol
CID 656892
(1R,2R)-1-(6-bromo-2-methoxyquinolin-3-yl)-4-(dimethylamino)-2-(naphthalen-1-yl)-1-phenylbutan-2-ol
CID 44581935
N-Monodesmethyl bedaquiline
CID 58853307
4-(Dimethylamino)-1-(2-methoxy-3-quinolyl)-2-(1-naphthyl)-1-phenyl-butan-2-ol
CID 49767138
4-(Dimethylamino)-1-(2-methoxy-6-methyl-3-quinolyl)-2-(1-naphthyl)-1-phenyl-butan-2-ol
CID 49767146
(1R,2S)-1-(6-bromo-2-methoxy-3-quinolyl)-4-(dimethylamino)-1,2-diphenyl-butan-2-ol
CID 6319952
(1R,2S)-1-(6-bromoquinolin-3-yl)-4-(dimethylamino)-2-(naphthalen-1-yl)-1-phenylbutan-2-ol
CID 53322408
4-(Dimethylamino)-1,1-bis(2-methoxyquinoline-3-yl)-2-phenylbutan-2-ol
CID 127028921

Frequently Asked Questions

What is the IUPAC name of 1-(6-bromo-2-methoxyquinolin-3-yl)-4-(dimethylamino)-1-(4-fluorophenyl)-2-naphthalen-1-ylbutan-2-ol?
The IUPAC name of 1-(6-bromo-2-methoxyquinolin-3-yl)-4-(dimethylamino)-1-(4-fluorophenyl)-2-naphthalen-1-ylbutan-2-ol (CID 15979783) is 1-(6-bromo-2-methoxyquinolin-3-yl)-4-(dimethylamino)-1-(4-fluorophenyl)-2-naphthalen-1-ylbutan-2-ol.
What is the SMILES notation for 1-(6-bromo-2-methoxyquinolin-3-yl)-4-(dimethylamino)-1-(4-fluorophenyl)-2-naphthalen-1-ylbutan-2-ol?
The canonical SMILES for 1-(6-bromo-2-methoxyquinolin-3-yl)-4-(dimethylamino)-1-(4-fluorophenyl)-2-naphthalen-1-ylbutan-2-ol is COc1nc2ccc(Br)cc2cc1C(c1ccc(F)cc1)C(O)(CCN(C)C)c1cccc2ccccc12.
What is the InChIKey of 1-(6-bromo-2-methoxyquinolin-3-yl)-4-(dimethylamino)-1-(4-fluorophenyl)-2-naphthalen-1-ylbutan-2-ol?
The InChIKey is UWHDMGSXTNJBTA-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H30BrFN2O2/c1-36(2)18-17-32(37,28-10-6-8-21-7-4-5-9-26(21)28)30(22-11-14-25(34)15-12-22)27-20-23-19-24(33)13-16-29(23)35-31(27)38-3/h4-16,19-20,30,37H,17-18H2,1-3H3.
What are the key properties of 1-(6-bromo-2-methoxyquinolin-3-yl)-4-(dimethylamino)-1-(4-fluorophenyl)-2-naphthalen-1-ylbutan-2-ol?
1-(6-bromo-2-methoxyquinolin-3-yl)-4-(dimethylamino)-1-(4-fluorophenyl)-2-naphthalen-1-ylbutan-2-ol has a molecular weight of 573.51 g/mol, XLogP of 7.27, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(6-bromo-2-methoxyquinolin-3-yl)-4-(dimethylamino)-1-(4-fluorophenyl)-2-naphthalen-1-ylbutan-2-ol is sourced from PubChem (CID 15979783), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).