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

C42H45ClF4N10O4 — CID 160731711

IUPAC4-(4-chloro-5,7-difluoro-3-methylquinolin-2-yl)piperazin-2-one;4-[4-[(2,5-dimorpholin-4-yl-3-pyridinyl)amino]-5,7-difluoro-3-methylquinolin-2-yl]-1-methylpiperazin-2-one
SMILESCc1c(N2CCN(C)C(=O)C2)nc2cc(F)cc(F)c2c1Nc1cc(N2CCOCC2)cnc1N1CCOCC1.Cc1c(N2CCNC(=O)C2)nc2cc(F)cc(F)c2c1Cl
InChIInChI=1S/C28H33F2N7O3.C14H12ClF2N3O/c1-18-26(25-21(30)13-19(29)14-22(25)33-27(18)37-4-3-34(2)24(38)17-37)32-23-15-20(35-5-9-39-10-6-35)16-31-28(23)36-7-11-40-12-8-36;1-7-13(15)12-9(17)4-8(16)5-10(12)19-14(7)20-3-2-18-11(21)6-20/h13-16H,3-12,17H2,1-2H3,(H,32,33);4-5H,2-3,6H2,1H3,(H,18,21)
InChIKeyRUKXTEIOLWUZAD-UHFFFAOYSA-N
MW865.33 g/mol
LogP5.32
Rot. Bonds6

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

4-(4-chloro-5,7-difluoro-3-methylquinolin-2-yl)piperazin-2-one;4-[4-[(2,5-dimorpholin-4-yl-3-pyridinyl)amino]-5,7-difluoro-3-methylquinolin-2-yl]-1-methylpiperazin-2-one (PubChem CID 160731711) has the molecular formula C42H45ClF4N10O4 and a molecular weight of 865.33 g/mol. Its IUPAC name is 4-(4-chloro-5,7-difluoro-3-methylquinolin-2-yl)piperazin-2-one;4-[4-[(2,5-dimorpholin-4-yl-3-pyridinyl)amino]-5,7-difluoro-3-methylquinolin-2-yl]-1-methylpiperazin-2-one.

Molecular Properties

Compound Name4-(4-chloro-5,7-difluoro-3-methylquinolin-2-yl)piperazin-2-one;4-[4-[(2,5-dimorpholin-4-yl-3-pyridinyl)amino]-5,7-difluoro-3-methylquinolin-2-yl]-1-methylpiperazin-2-one
PubChem CID160731711
Molecular FormulaC42H45ClF4N10O4
Molecular Weight865.33 g/mol
Exact Mass864.32
IUPAC Name4-(4-chloro-5,7-difluoro-3-methylquinolin-2-yl)piperazin-2-one;4-[4-[(2,5-dimorpholin-4-yl-3-pyridinyl)amino]-5,7-difluoro-3-methylquinolin-2-yl]-1-methylpiperazin-2-one
SMILESCc1c(N2CCN(C)C(=O)C2)nc2cc(F)cc(F)c2c1Nc1cc(N2CCOCC2)cnc1N1CCOCC1.Cc1c(N2CCNC(=O)C2)nc2cc(F)cc(F)c2c1Cl
InChIInChI=1S/C28H33F2N7O3.C14H12ClF2N3O/c1-18-26(25-21(30)13-19(29)14-22(25)33-27(18)37-4-3-34(2)24(38)17-37)32-23-15-20(35-5-9-39-10-6-35)16-31-28(23)36-7-11-40-12-8-36;1-7-13(15)12-9(17)4-8(16)5-10(12)19-14(7)20-3-2-18-11(21)6-20/h13-16H,3-12,17H2,1-2H3,(H,32,33);4-5H,2-3,6H2,1H3,(H,18,21)
InChIKeyRUKXTEIOLWUZAD-UHFFFAOYSA-N
XLogP5.32
TPSA131.53 Ų
H-Bond Donors2
H-Bond Acceptors12
Rotatable Bonds6
Heavy Atoms61
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500865.33
LogP ≤ 55.32
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1012

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

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Frequently Asked Questions

What is the IUPAC name of 4-(4-chloro-5,7-difluoro-3-methylquinolin-2-yl)piperazin-2-one;4-[4-[(2,5-dimorpholin-4-yl-3-pyridinyl)amino]-5,7-difluoro-3-methylquinolin-2-yl]-1-methylpiperazin-2-one?
The IUPAC name of 4-(4-chloro-5,7-difluoro-3-methylquinolin-2-yl)piperazin-2-one;4-[4-[(2,5-dimorpholin-4-yl-3-pyridinyl)amino]-5,7-difluoro-3-methylquinolin-2-yl]-1-methylpiperazin-2-one (CID 160731711) is 4-(4-chloro-5,7-difluoro-3-methylquinolin-2-yl)piperazin-2-one;4-[4-[(2,5-dimorpholin-4-yl-3-pyridinyl)amino]-5,7-difluoro-3-methylquinolin-2-yl]-1-methylpiperazin-2-one.
What is the SMILES notation for 4-(4-chloro-5,7-difluoro-3-methylquinolin-2-yl)piperazin-2-one;4-[4-[(2,5-dimorpholin-4-yl-3-pyridinyl)amino]-5,7-difluoro-3-methylquinolin-2-yl]-1-methylpiperazin-2-one?
The canonical SMILES for 4-(4-chloro-5,7-difluoro-3-methylquinolin-2-yl)piperazin-2-one;4-[4-[(2,5-dimorpholin-4-yl-3-pyridinyl)amino]-5,7-difluoro-3-methylquinolin-2-yl]-1-methylpiperazin-2-one is Cc1c(N2CCN(C)C(=O)C2)nc2cc(F)cc(F)c2c1Nc1cc(N2CCOCC2)cnc1N1CCOCC1.Cc1c(N2CCNC(=O)C2)nc2cc(F)cc(F)c2c1Cl.
What is the InChIKey of 4-(4-chloro-5,7-difluoro-3-methylquinolin-2-yl)piperazin-2-one;4-[4-[(2,5-dimorpholin-4-yl-3-pyridinyl)amino]-5,7-difluoro-3-methylquinolin-2-yl]-1-methylpiperazin-2-one?
The InChIKey is RUKXTEIOLWUZAD-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H33F2N7O3.C14H12ClF2N3O/c1-18-26(25-21(30)13-19(29)14-22(25)33-27(18)37-4-3-34(2)24(38)17-37)32-23-15-20(35-5-9-39-10-6-35)16-31-28(23)36-7-11-40-12-8-36;1-7-13(15)12-9(17)4-8(16)5-10(12)19-14(7)20-3-2-18-11(21)6-20/h13-16H,3-12,17H2,1-2H3,(H,32,33);4-5H,2-3,6H2,1H3,(H,18,21).
What are the key properties of 4-(4-chloro-5,7-difluoro-3-methylquinolin-2-yl)piperazin-2-one;4-[4-[(2,5-dimorpholin-4-yl-3-pyridinyl)amino]-5,7-difluoro-3-methylquinolin-2-yl]-1-methylpiperazin-2-one?
4-(4-chloro-5,7-difluoro-3-methylquinolin-2-yl)piperazin-2-one;4-[4-[(2,5-dimorpholin-4-yl-3-pyridinyl)amino]-5,7-difluoro-3-methylquinolin-2-yl]-1-methylpiperazin-2-one has a molecular weight of 865.33 g/mol, XLogP of 5.32, 6 rotatable bonds, 2 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4-chloro-5,7-difluoro-3-methylquinolin-2-yl)piperazin-2-one;4-[4-[(2,5-dimorpholin-4-yl-3-pyridinyl)amino]-5,7-difluoro-3-methylquinolin-2-yl]-1-methylpiperazin-2-one is sourced from PubChem (CID 160731711), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).