4-(4-bromo-5,7-difluoro-3-methylquinolin-2-yl)-1-propylpiperazin-2-one;4-[4-[(2,5-dimorpholin-4-yl-3-pyridinyl)amino]-5,7-difluoro-3-methylquinolin-2-yl]-1-propylpiperazin-2-one

C47H55BrF4N10O4 — CID 158760768

IUPAC4-(4-bromo-5,7-difluoro-3-methylquinolin-2-yl)-1-propylpiperazin-2-one;4-[4-[(2,5-dimorpholin-4-yl-3-pyridinyl)amino]-5,7-difluoro-3-methylquinolin-2-yl]-1-propylpiperazin-2-one
SMILESCCCN1CCN(c2nc3cc(F)cc(F)c3c(Br)c2C)CC1=O.CCCN1CCN(c2nc3cc(F)cc(F)c3c(Nc3cc(N4CCOCC4)cnc3N3CCOCC3)c2C)CC1=O
InChIInChI=1S/C30H37F2N7O3.C17H18BrF2N3O/c1-3-4-37-5-6-39(19-26(37)40)29-20(2)28(27-23(32)15-21(31)16-24(27)35-29)34-25-17-22(36-7-11-41-12-8-36)18-33-30(25)38-9-13-42-14-10-38;1-3-4-22-5-6-23(9-14(22)24)17-10(2)16(18)15-12(20)7-11(19)8-13(15)21-17/h15-18H,3-14,19H2,1-2H3,(H,34,35);7-8H,3-6,9H2,1-2H3
InChIKeyIOQFLOKCJMRXKW-UHFFFAOYSA-N
MW979.92 g/mol
LogP7.33
Rot. Bonds10

About 4-(4-bromo-5,7-difluoro-3-methylquinolin-2-yl)-1-propylpiperazin-2-one;4-[4-[(2,5-dimorpholin-4-yl-3-pyridinyl)amino]-5,7-difluoro-3-methylquinolin-2-yl]-1-propylpiperazin-2-one

4-(4-bromo-5,7-difluoro-3-methylquinolin-2-yl)-1-propylpiperazin-2-one;4-[4-[(2,5-dimorpholin-4-yl-3-pyridinyl)amino]-5,7-difluoro-3-methylquinolin-2-yl]-1-propylpiperazin-2-one (PubChem CID 158760768) has the molecular formula C47H55BrF4N10O4 and a molecular weight of 979.92 g/mol. Its IUPAC name is 4-(4-bromo-5,7-difluoro-3-methylquinolin-2-yl)-1-propylpiperazin-2-one;4-[4-[(2,5-dimorpholin-4-yl-3-pyridinyl)amino]-5,7-difluoro-3-methylquinolin-2-yl]-1-propylpiperazin-2-one.

Molecular Properties

Compound Name4-(4-bromo-5,7-difluoro-3-methylquinolin-2-yl)-1-propylpiperazin-2-one;4-[4-[(2,5-dimorpholin-4-yl-3-pyridinyl)amino]-5,7-difluoro-3-methylquinolin-2-yl]-1-propylpiperazin-2-one
PubChem CID158760768
Molecular FormulaC47H55BrF4N10O4
Molecular Weight979.92 g/mol
Exact Mass978.35
IUPAC Name4-(4-bromo-5,7-difluoro-3-methylquinolin-2-yl)-1-propylpiperazin-2-one;4-[4-[(2,5-dimorpholin-4-yl-3-pyridinyl)amino]-5,7-difluoro-3-methylquinolin-2-yl]-1-propylpiperazin-2-one
SMILESCCCN1CCN(c2nc3cc(F)cc(F)c3c(Br)c2C)CC1=O.CCCN1CCN(c2nc3cc(F)cc(F)c3c(Nc3cc(N4CCOCC4)cnc3N3CCOCC3)c2C)CC1=O
InChIInChI=1S/C30H37F2N7O3.C17H18BrF2N3O/c1-3-4-37-5-6-39(19-26(37)40)29-20(2)28(27-23(32)15-21(31)16-24(27)35-29)34-25-17-22(36-7-11-41-12-8-36)18-33-30(25)38-9-13-42-14-10-38;1-3-4-22-5-6-23(9-14(22)24)17-10(2)16(18)15-12(20)7-11(19)8-13(15)21-17/h15-18H,3-14,19H2,1-2H3,(H,34,35);7-8H,3-6,9H2,1-2H3
InChIKeyIOQFLOKCJMRXKW-UHFFFAOYSA-N
XLogP7.33
TPSA122.74 Ų
H-Bond Donors1
H-Bond Acceptors12
Rotatable Bonds10
Heavy Atoms66
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500979.92
LogP ≤ 57.33
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1012

Analyze 4-(4-bromo-5,7-difluoro-3-methylquinolin-2-yl)-1-propylpiperazin-2-one;4-[4-[(2,5-dimorpholin-4-yl-3-pyridinyl)amino]-5,7-difluoro-3-methylquinolin-2-yl]-1-propylpiperazin-2-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of 4-(4-bromo-5,7-difluoro-3-methylquinolin-2-yl)-1-propylpiperazin-2-one;4-[4-[(2,5-dimorpholin-4-yl-3-pyridinyl)amino]-5,7-difluoro-3-methylquinolin-2-yl]-1-propylpiperazin-2-one?
The IUPAC name of 4-(4-bromo-5,7-difluoro-3-methylquinolin-2-yl)-1-propylpiperazin-2-one;4-[4-[(2,5-dimorpholin-4-yl-3-pyridinyl)amino]-5,7-difluoro-3-methylquinolin-2-yl]-1-propylpiperazin-2-one (CID 158760768) is 4-(4-bromo-5,7-difluoro-3-methylquinolin-2-yl)-1-propylpiperazin-2-one;4-[4-[(2,5-dimorpholin-4-yl-3-pyridinyl)amino]-5,7-difluoro-3-methylquinolin-2-yl]-1-propylpiperazin-2-one.
What is the SMILES notation for 4-(4-bromo-5,7-difluoro-3-methylquinolin-2-yl)-1-propylpiperazin-2-one;4-[4-[(2,5-dimorpholin-4-yl-3-pyridinyl)amino]-5,7-difluoro-3-methylquinolin-2-yl]-1-propylpiperazin-2-one?
The canonical SMILES for 4-(4-bromo-5,7-difluoro-3-methylquinolin-2-yl)-1-propylpiperazin-2-one;4-[4-[(2,5-dimorpholin-4-yl-3-pyridinyl)amino]-5,7-difluoro-3-methylquinolin-2-yl]-1-propylpiperazin-2-one is CCCN1CCN(c2nc3cc(F)cc(F)c3c(Br)c2C)CC1=O.CCCN1CCN(c2nc3cc(F)cc(F)c3c(Nc3cc(N4CCOCC4)cnc3N3CCOCC3)c2C)CC1=O.
What is the InChIKey of 4-(4-bromo-5,7-difluoro-3-methylquinolin-2-yl)-1-propylpiperazin-2-one;4-[4-[(2,5-dimorpholin-4-yl-3-pyridinyl)amino]-5,7-difluoro-3-methylquinolin-2-yl]-1-propylpiperazin-2-one?
The InChIKey is IOQFLOKCJMRXKW-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H37F2N7O3.C17H18BrF2N3O/c1-3-4-37-5-6-39(19-26(37)40)29-20(2)28(27-23(32)15-21(31)16-24(27)35-29)34-25-17-22(36-7-11-41-12-8-36)18-33-30(25)38-9-13-42-14-10-38;1-3-4-22-5-6-23(9-14(22)24)17-10(2)16(18)15-12(20)7-11(19)8-13(15)21-17/h15-18H,3-14,19H2,1-2H3,(H,34,35);7-8H,3-6,9H2,1-2H3.
What are the key properties of 4-(4-bromo-5,7-difluoro-3-methylquinolin-2-yl)-1-propylpiperazin-2-one;4-[4-[(2,5-dimorpholin-4-yl-3-pyridinyl)amino]-5,7-difluoro-3-methylquinolin-2-yl]-1-propylpiperazin-2-one?
4-(4-bromo-5,7-difluoro-3-methylquinolin-2-yl)-1-propylpiperazin-2-one;4-[4-[(2,5-dimorpholin-4-yl-3-pyridinyl)amino]-5,7-difluoro-3-methylquinolin-2-yl]-1-propylpiperazin-2-one has a molecular weight of 979.92 g/mol, XLogP of 7.33, 10 rotatable bonds, 1 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4-bromo-5,7-difluoro-3-methylquinolin-2-yl)-1-propylpiperazin-2-one;4-[4-[(2,5-dimorpholin-4-yl-3-pyridinyl)amino]-5,7-difluoro-3-methylquinolin-2-yl]-1-propylpiperazin-2-one is sourced from PubChem (CID 158760768), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).