N-[3-fluoro-4-[1-(2-methoxyethyl)-3-methyl-2-oxoimidazo[4,5-c]quinolin-8-yl]-2-methylphenyl]-4-methylpiperazine-1-carboxamide

C27H31FN6O3 — CID 163286317

IUPACN-[3-fluoro-4-[1-(2-methoxyethyl)-3-methyl-2-oxoimidazo[4,5-c]quinolin-8-yl]-2-methylphenyl]-4-methylpiperazine-1-carboxamide
SMILESCOCCn1c(=O)n(C)c2cnc3ccc(-c4ccc(NC(=O)N5CCN(C)CC5)c(C)c4F)cc3c21
InChIInChI=1S/C27H31FN6O3/c1-17-21(30-26(35)33-11-9-31(2)10-12-33)8-6-19(24(17)28)18-5-7-22-20(15-18)25-23(16-29-22)32(3)27(36)34(25)13-14-37-4/h5-8,15-16H,9-14H2,1-4H3,(H,30,35)
InChIKeyXJNQKQLEGLIVNC-UHFFFAOYSA-N
MW506.58 g/mol
LogP3.43
Rot. Bonds5

About N-[3-fluoro-4-[1-(2-methoxyethyl)-3-methyl-2-oxoimidazo[4,5-c]quinolin-8-yl]-2-methylphenyl]-4-methylpiperazine-1-carboxamide

N-[3-fluoro-4-[1-(2-methoxyethyl)-3-methyl-2-oxoimidazo[4,5-c]quinolin-8-yl]-2-methylphenyl]-4-methylpiperazine-1-carboxamide (PubChem CID 163286317) has the molecular formula C27H31FN6O3 and a molecular weight of 506.58 g/mol. Its IUPAC name is N-[3-fluoro-4-[1-(2-methoxyethyl)-3-methyl-2-oxoimidazo[4,5-c]quinolin-8-yl]-2-methylphenyl]-4-methylpiperazine-1-carboxamide.

Molecular Properties

Compound NameN-[3-fluoro-4-[1-(2-methoxyethyl)-3-methyl-2-oxoimidazo[4,5-c]quinolin-8-yl]-2-methylphenyl]-4-methylpiperazine-1-carboxamide
PubChem CID163286317
Molecular FormulaC27H31FN6O3
Molecular Weight506.58 g/mol
Exact Mass506.24
IUPAC NameN-[3-fluoro-4-[1-(2-methoxyethyl)-3-methyl-2-oxoimidazo[4,5-c]quinolin-8-yl]-2-methylphenyl]-4-methylpiperazine-1-carboxamide
SMILESCOCCn1c(=O)n(C)c2cnc3ccc(-c4ccc(NC(=O)N5CCN(C)CC5)c(C)c4F)cc3c21
InChIInChI=1S/C27H31FN6O3/c1-17-21(30-26(35)33-11-9-31(2)10-12-33)8-6-19(24(17)28)18-5-7-22-20(15-18)25-23(16-29-22)32(3)27(36)34(25)13-14-37-4/h5-8,15-16H,9-14H2,1-4H3,(H,30,35)
InChIKeyXJNQKQLEGLIVNC-UHFFFAOYSA-N
XLogP3.43
TPSA84.63 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500506.58
LogP ≤ 53.43
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

Dactolisib
CID 11977753
N-[3,5-difluoro-4-(4-morpholinyl)benzyl]-N'-5-isoquinolinylurea
CID 10386145
1-(2-(4-(5-(aminomethyl)-1-(4-fluorophenyl)-1H-indol-3-yl)piperidin-1-yl)ethyl)imidazolidin-2-one
CID 9932698
1-(2-{4-[1-(4-Fluoro-phenyl)-5-methyl-1H-indol-3-yl]-piperidin-1-yl}-ethyl)-imidazolidin-2-one
CID 15006457
1-[2-(Dimethylamino)ethyl]-3-[3-fluoro-4-[1-(2-methoxyethyl)-3-methyl-2-oxoimidazo[4,5-c]quinolin-8-yl]phenyl]urea
CID 163286284
ATM Inhibitor-3
CID 163286301
1-[2-(Dimethylamino)ethyl]-3-[4-[1-(2-methoxyethyl)-3-methyl-2-oxoimidazo[4,5-c]quinolin-8-yl]phenyl]urea
CID 163286306
1-[4-[1-(2-Methoxyethyl)-3-methyl-2-oxoimidazo[4,5-c]quinolin-8-yl]phenyl]-3-(1-methylazetidin-3-yl)urea
CID 163286312
ATM Inhibitor-2
CID 163286323
1-[4-[1-(2-Methoxyethyl)-3-methyl-2-oxoimidazo[4,5-c]quinolin-8-yl]phenyl]-3-(1-methylpyrrolidin-3-yl)urea
CID 163286325
1-[2-(Dimethylamino)ethyl]-3-[4-[3-methyl-1-(oxan-4-yl)-2-oxoimidazo[4,5-c]quinolin-8-yl]phenyl]urea
CID 163286331
1-[2-(Azetidin-1-yl)ethyl]-3-[4-[1-(2-methoxyethyl)-3-methyl-2-oxoimidazo[4,5-c]quinolin-8-yl]phenyl]urea
CID 163286352

Frequently Asked Questions

What is the IUPAC name of N-[3-fluoro-4-[1-(2-methoxyethyl)-3-methyl-2-oxoimidazo[4,5-c]quinolin-8-yl]-2-methylphenyl]-4-methylpiperazine-1-carboxamide?
The IUPAC name of N-[3-fluoro-4-[1-(2-methoxyethyl)-3-methyl-2-oxoimidazo[4,5-c]quinolin-8-yl]-2-methylphenyl]-4-methylpiperazine-1-carboxamide (CID 163286317) is N-[3-fluoro-4-[1-(2-methoxyethyl)-3-methyl-2-oxoimidazo[4,5-c]quinolin-8-yl]-2-methylphenyl]-4-methylpiperazine-1-carboxamide.
What is the SMILES notation for N-[3-fluoro-4-[1-(2-methoxyethyl)-3-methyl-2-oxoimidazo[4,5-c]quinolin-8-yl]-2-methylphenyl]-4-methylpiperazine-1-carboxamide?
The canonical SMILES for N-[3-fluoro-4-[1-(2-methoxyethyl)-3-methyl-2-oxoimidazo[4,5-c]quinolin-8-yl]-2-methylphenyl]-4-methylpiperazine-1-carboxamide is COCCn1c(=O)n(C)c2cnc3ccc(-c4ccc(NC(=O)N5CCN(C)CC5)c(C)c4F)cc3c21.
What is the InChIKey of N-[3-fluoro-4-[1-(2-methoxyethyl)-3-methyl-2-oxoimidazo[4,5-c]quinolin-8-yl]-2-methylphenyl]-4-methylpiperazine-1-carboxamide?
The InChIKey is XJNQKQLEGLIVNC-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H31FN6O3/c1-17-21(30-26(35)33-11-9-31(2)10-12-33)8-6-19(24(17)28)18-5-7-22-20(15-18)25-23(16-29-22)32(3)27(36)34(25)13-14-37-4/h5-8,15-16H,9-14H2,1-4H3,(H,30,35).
What are the key properties of N-[3-fluoro-4-[1-(2-methoxyethyl)-3-methyl-2-oxoimidazo[4,5-c]quinolin-8-yl]-2-methylphenyl]-4-methylpiperazine-1-carboxamide?
N-[3-fluoro-4-[1-(2-methoxyethyl)-3-methyl-2-oxoimidazo[4,5-c]quinolin-8-yl]-2-methylphenyl]-4-methylpiperazine-1-carboxamide has a molecular weight of 506.58 g/mol, XLogP of 3.43, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-fluoro-4-[1-(2-methoxyethyl)-3-methyl-2-oxoimidazo[4,5-c]quinolin-8-yl]-2-methylphenyl]-4-methylpiperazine-1-carboxamide is sourced from PubChem (CID 163286317), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).