1-(8-bromo-2-methoxyquinolin-3-yl)-2-(2,3-difluorophenyl)-4-(dimethylamino)-1-phenylbutan-2-ol

C28H27BrF2N2O2 — CID 67041285

IUPAC1-(8-bromo-2-methoxyquinolin-3-yl)-2-(2,3-difluorophenyl)-4-(dimethylamino)-1-phenylbutan-2-ol
SMILESCOc1nc2c(Br)cccc2cc1C(c1ccccc1)C(O)(CCN(C)C)c1cccc(F)c1F
InChIInChI=1S/C28H27BrF2N2O2/c1-33(2)16-15-28(34,21-12-8-14-23(30)25(21)31)24(18-9-5-4-6-10-18)20-17-19-11-7-13-22(29)26(19)32-27(20)35-3/h4-14,17,24,34H,15-16H2,1-3H3
InChIKeySMJGPAIUBVBHHL-UHFFFAOYSA-N
MW541.44 g/mol
LogP6.26
Rot. Bonds8

About 1-(8-bromo-2-methoxyquinolin-3-yl)-2-(2,3-difluorophenyl)-4-(dimethylamino)-1-phenylbutan-2-ol

1-(8-bromo-2-methoxyquinolin-3-yl)-2-(2,3-difluorophenyl)-4-(dimethylamino)-1-phenylbutan-2-ol (PubChem CID 67041285) has the molecular formula C28H27BrF2N2O2 and a molecular weight of 541.44 g/mol. Its IUPAC name is 1-(8-bromo-2-methoxyquinolin-3-yl)-2-(2,3-difluorophenyl)-4-(dimethylamino)-1-phenylbutan-2-ol.

Molecular Properties

Compound Name1-(8-bromo-2-methoxyquinolin-3-yl)-2-(2,3-difluorophenyl)-4-(dimethylamino)-1-phenylbutan-2-ol
PubChem CID67041285
Molecular FormulaC28H27BrF2N2O2
Molecular Weight541.44 g/mol
Exact Mass540.12
IUPAC Name1-(8-bromo-2-methoxyquinolin-3-yl)-2-(2,3-difluorophenyl)-4-(dimethylamino)-1-phenylbutan-2-ol
SMILESCOc1nc2c(Br)cccc2cc1C(c1ccccc1)C(O)(CCN(C)C)c1cccc(F)c1F
InChIInChI=1S/C28H27BrF2N2O2/c1-33(2)16-15-28(34,21-12-8-14-23(30)25(21)31)24(18-9-5-4-6-10-18)20-17-19-11-7-13-22(29)26(19)32-27(20)35-3/h4-14,17,24,34H,15-16H2,1-3H3
InChIKeySMJGPAIUBVBHHL-UHFFFAOYSA-N
XLogP6.26
TPSA45.59 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500541.44
LogP ≤ 56.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze 1-(8-bromo-2-methoxyquinolin-3-yl)-2-(2,3-difluorophenyl)-4-(dimethylamino)-1-phenylbutan-2-ol with MolForge

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Related Compounds

(1S,2S)-4-(dimethylamino)-1-(2-methoxyquinolin-3-yl)-2-naphthalen-1-yl-1-phenylbutan-2-ol
CID 124581629
(2R)-1-(6-bromo-2-methoxyquinolin-3-yl)-4-(dimethylamino)-2-naphthalen-1-yl-1-phenylbutan-2-ol
CID 138110294
CID 88964570
CID 88964570
1-[5-(3,4-difluorophenyl)-2-methoxy-3-pyridinyl]-4-(dimethylamino)-2-naphthalen-1-yl-1-phenylbutan-2-ol
CID 118672049
(3-bromophenyl)-[3-[4-(dimethylamino)-2-hydroxy-2-naphthalen-1-yl-1-phenylbutyl]-2-methoxyquinolin-6-yl]methanone
CID 59199486
4-(dimethylamino)-1-(2-methoxy-3-pyridinyl)-2-naphthalen-1-yl-1-phenylbutan-2-ol
CID 118671929
4-(dimethylamino)-1-[5-(furan-3-yl)-2-methoxy-3-pyridinyl]-2-naphthalen-1-yl-1-phenylbutan-2-ol
CID 129135248
1-(4,7-dibromo-3-methoxynaphthalen-2-yl)-4-(dimethylamino)-2-naphthalen-1-yl-1-phenylbutan-2-ol
CID 54670715
(1R,2S)-1-(6-bromo-2-methoxyquinolin-3-yl)-4-(dimethylamino)-2-(4-iodophenyl)-1-phenylbutan-2-ol
CID 151186743
5-[4-(dimethylamino)-2-hydroxy-2-naphthalen-1-yl-1-phenylbutyl]-6-methoxypyridine-3-carbaldehyde
CID 118671827
1-(2-chloro-6-methoxythieno[2,3-b]pyridin-5-yl)-4-(dimethylamino)-2-(3-fluorophenyl)-1-phenylbutan-2-ol
CID 141430733
[4-(6-bromo-2-methoxyquinolin-3-yl)-3-hydroxy-3-naphthalen-1-yl-4-phenylbutyl]-trimethylazanium
CID 15941001

Frequently Asked Questions

What is the IUPAC name of 1-(8-bromo-2-methoxyquinolin-3-yl)-2-(2,3-difluorophenyl)-4-(dimethylamino)-1-phenylbutan-2-ol?
The IUPAC name of 1-(8-bromo-2-methoxyquinolin-3-yl)-2-(2,3-difluorophenyl)-4-(dimethylamino)-1-phenylbutan-2-ol (CID 67041285) is 1-(8-bromo-2-methoxyquinolin-3-yl)-2-(2,3-difluorophenyl)-4-(dimethylamino)-1-phenylbutan-2-ol.
What is the SMILES notation for 1-(8-bromo-2-methoxyquinolin-3-yl)-2-(2,3-difluorophenyl)-4-(dimethylamino)-1-phenylbutan-2-ol?
The canonical SMILES for 1-(8-bromo-2-methoxyquinolin-3-yl)-2-(2,3-difluorophenyl)-4-(dimethylamino)-1-phenylbutan-2-ol is COc1nc2c(Br)cccc2cc1C(c1ccccc1)C(O)(CCN(C)C)c1cccc(F)c1F.
What is the InChIKey of 1-(8-bromo-2-methoxyquinolin-3-yl)-2-(2,3-difluorophenyl)-4-(dimethylamino)-1-phenylbutan-2-ol?
The InChIKey is SMJGPAIUBVBHHL-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H27BrF2N2O2/c1-33(2)16-15-28(34,21-12-8-14-23(30)25(21)31)24(18-9-5-4-6-10-18)20-17-19-11-7-13-22(29)26(19)32-27(20)35-3/h4-14,17,24,34H,15-16H2,1-3H3.
What are the key properties of 1-(8-bromo-2-methoxyquinolin-3-yl)-2-(2,3-difluorophenyl)-4-(dimethylamino)-1-phenylbutan-2-ol?
1-(8-bromo-2-methoxyquinolin-3-yl)-2-(2,3-difluorophenyl)-4-(dimethylamino)-1-phenylbutan-2-ol has a molecular weight of 541.44 g/mol, XLogP of 6.26, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(8-bromo-2-methoxyquinolin-3-yl)-2-(2,3-difluorophenyl)-4-(dimethylamino)-1-phenylbutan-2-ol is sourced from PubChem (CID 67041285), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).