1,5-difluoro-2,4-bis[2-methyl-6-(4-methylpiperazin-1-yl)-4-phenylquinolin-3-yl]pentan-3-one

C47H50F2N6O — CID 151816570

IUPAC1,5-difluoro-2,4-bis[2-methyl-6-(4-methylpiperazin-1-yl)-4-phenylquinolin-3-yl]pentan-3-one
SMILESCc1nc2ccc(N3CCN(C)CC3)cc2c(-c2ccccc2)c1C(CF)C(=O)C(CF)c1c(C)nc2ccc(N3CCN(C)CC3)cc2c1-c1ccccc1
InChIInChI=1S/C47H50F2N6O/c1-31-43(45(33-11-7-5-8-12-33)37-27-35(15-17-41(37)50-31)54-23-19-52(3)20-24-54)39(29-48)47(56)40(30-49)44-32(2)51-42-18-16-36(55-25-21-53(4)22-26-55)28-38(42)46(44)34-13-9-6-10-14-34/h5-18,27-28,39-40H,19-26,29-30H2,1-4H3
InChIKeySBSLBPYOCKIGSU-UHFFFAOYSA-N
MW752.95 g/mol
LogP8.61
Rot. Bonds10

About 1,5-difluoro-2,4-bis[2-methyl-6-(4-methylpiperazin-1-yl)-4-phenylquinolin-3-yl]pentan-3-one

1,5-difluoro-2,4-bis[2-methyl-6-(4-methylpiperazin-1-yl)-4-phenylquinolin-3-yl]pentan-3-one (PubChem CID 151816570) has the molecular formula C47H50F2N6O and a molecular weight of 752.95 g/mol. Its IUPAC name is 1,5-difluoro-2,4-bis[2-methyl-6-(4-methylpiperazin-1-yl)-4-phenylquinolin-3-yl]pentan-3-one.

Molecular Properties

Compound Name1,5-difluoro-2,4-bis[2-methyl-6-(4-methylpiperazin-1-yl)-4-phenylquinolin-3-yl]pentan-3-one
PubChem CID151816570
Molecular FormulaC47H50F2N6O
Molecular Weight752.95 g/mol
Exact Mass752.40
IUPAC Name1,5-difluoro-2,4-bis[2-methyl-6-(4-methylpiperazin-1-yl)-4-phenylquinolin-3-yl]pentan-3-one
SMILESCc1nc2ccc(N3CCN(C)CC3)cc2c(-c2ccccc2)c1C(CF)C(=O)C(CF)c1c(C)nc2ccc(N3CCN(C)CC3)cc2c1-c1ccccc1
InChIInChI=1S/C47H50F2N6O/c1-31-43(45(33-11-7-5-8-12-33)37-27-35(15-17-41(37)50-31)54-23-19-52(3)20-24-54)39(29-48)47(56)40(30-49)44-32(2)51-42-18-16-36(55-25-21-53(4)22-26-55)28-38(42)46(44)34-13-9-6-10-14-34/h5-18,27-28,39-40H,19-26,29-30H2,1-4H3
InChIKeySBSLBPYOCKIGSU-UHFFFAOYSA-N
XLogP8.61
TPSA55.81 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms56
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500752.95
LogP ≤ 58.61
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Analyze 1,5-difluoro-2,4-bis[2-methyl-6-(4-methylpiperazin-1-yl)-4-phenylquinolin-3-yl]pentan-3-one with MolForge

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

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 1,5-difluoro-2,4-bis[2-methyl-6-(4-methylpiperazin-1-yl)-4-phenylquinolin-3-yl]pentan-3-one?
The IUPAC name of 1,5-difluoro-2,4-bis[2-methyl-6-(4-methylpiperazin-1-yl)-4-phenylquinolin-3-yl]pentan-3-one (CID 151816570) is 1,5-difluoro-2,4-bis[2-methyl-6-(4-methylpiperazin-1-yl)-4-phenylquinolin-3-yl]pentan-3-one.
What is the SMILES notation for 1,5-difluoro-2,4-bis[2-methyl-6-(4-methylpiperazin-1-yl)-4-phenylquinolin-3-yl]pentan-3-one?
The canonical SMILES for 1,5-difluoro-2,4-bis[2-methyl-6-(4-methylpiperazin-1-yl)-4-phenylquinolin-3-yl]pentan-3-one is Cc1nc2ccc(N3CCN(C)CC3)cc2c(-c2ccccc2)c1C(CF)C(=O)C(CF)c1c(C)nc2ccc(N3CCN(C)CC3)cc2c1-c1ccccc1.
What is the InChIKey of 1,5-difluoro-2,4-bis[2-methyl-6-(4-methylpiperazin-1-yl)-4-phenylquinolin-3-yl]pentan-3-one?
The InChIKey is SBSLBPYOCKIGSU-UHFFFAOYSA-N. The full InChI is InChI=1S/C47H50F2N6O/c1-31-43(45(33-11-7-5-8-12-33)37-27-35(15-17-41(37)50-31)54-23-19-52(3)20-24-54)39(29-48)47(56)40(30-49)44-32(2)51-42-18-16-36(55-25-21-53(4)22-26-55)28-38(42)46(44)34-13-9-6-10-14-34/h5-18,27-28,39-40H,19-26,29-30H2,1-4H3.
What are the key properties of 1,5-difluoro-2,4-bis[2-methyl-6-(4-methylpiperazin-1-yl)-4-phenylquinolin-3-yl]pentan-3-one?
1,5-difluoro-2,4-bis[2-methyl-6-(4-methylpiperazin-1-yl)-4-phenylquinolin-3-yl]pentan-3-one has a molecular weight of 752.95 g/mol, XLogP of 8.61, 10 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1,5-difluoro-2,4-bis[2-methyl-6-(4-methylpiperazin-1-yl)-4-phenylquinolin-3-yl]pentan-3-one is sourced from PubChem (CID 151816570), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).