2-[[4-[2-(dimethylamino)ethoxy]cyclohexyl]amino]-4-(10,10-dimethyl-12,12-dioxo-12λ6-thia-7-azatricyclo[6.4.0.02,6]dodeca-1(8),2(6)-dien-7-yl)-6-fluorobenzamide

C29H41FN4O4S — CID 51037352

IUPAC2-[[4-[2-(dimethylamino)ethoxy]cyclohexyl]amino]-4-(10,10-dimethyl-12,12-dioxo-12λ6-thia-7-azatricyclo[6.4.0.02,6]dodeca-1(8),2(6)-dien-7-yl)-6-fluorobenzamide
SMILESCN(C)CCOC1CCC(Nc2cc(-n3c4c(c5c3CC(C)(C)CS5(=O)=O)CCC4)cc(F)c2C(N)=O)CC1
InChIInChI=1S/C29H41FN4O4S/c1-29(2)16-25-27(39(36,37)17-29)21-6-5-7-24(21)34(25)19-14-22(30)26(28(31)35)23(15-19)32-18-8-10-20(11-9-18)38-13-12-33(3)4/h14-15,18,20,32H,5-13,16-17H2,1-4H3,(H2,31,35)
InChIKeyMIYJOPDCRQNFPU-UHFFFAOYSA-N
MW560.74 g/mol
LogP3.86
Rot. Bonds8

About 2-[[4-[2-(dimethylamino)ethoxy]cyclohexyl]amino]-4-(10,10-dimethyl-12,12-dioxo-12λ6-thia-7-azatricyclo[6.4.0.02,6]dodeca-1(8),2(6)-dien-7-yl)-6-fluorobenzamide

2-[[4-[2-(dimethylamino)ethoxy]cyclohexyl]amino]-4-(10,10-dimethyl-12,12-dioxo-12λ6-thia-7-azatricyclo[6.4.0.02,6]dodeca-1(8),2(6)-dien-7-yl)-6-fluorobenzamide (PubChem CID 51037352) has the molecular formula C29H41FN4O4S and a molecular weight of 560.74 g/mol. Its IUPAC name is 2-[[4-[2-(dimethylamino)ethoxy]cyclohexyl]amino]-4-(10,10-dimethyl-12,12-dioxo-12λ6-thia-7-azatricyclo[6.4.0.02,6]dodeca-1(8),2(6)-dien-7-yl)-6-fluorobenzamide.

Molecular Properties

Compound Name2-[[4-[2-(dimethylamino)ethoxy]cyclohexyl]amino]-4-(10,10-dimethyl-12,12-dioxo-12λ6-thia-7-azatricyclo[6.4.0.02,6]dodeca-1(8),2(6)-dien-7-yl)-6-fluorobenzamide
PubChem CID51037352
Molecular FormulaC29H41FN4O4S
Molecular Weight560.74 g/mol
Exact Mass560.28
IUPAC Name2-[[4-[2-(dimethylamino)ethoxy]cyclohexyl]amino]-4-(10,10-dimethyl-12,12-dioxo-12λ6-thia-7-azatricyclo[6.4.0.02,6]dodeca-1(8),2(6)-dien-7-yl)-6-fluorobenzamide
SMILESCN(C)CCOC1CCC(Nc2cc(-n3c4c(c5c3CC(C)(C)CS5(=O)=O)CCC4)cc(F)c2C(N)=O)CC1
InChIInChI=1S/C29H41FN4O4S/c1-29(2)16-25-27(39(36,37)17-29)21-6-5-7-24(21)34(25)19-14-22(30)26(28(31)35)23(15-19)32-18-8-10-20(11-9-18)38-13-12-33(3)4/h14-15,18,20,32H,5-13,16-17H2,1-4H3,(H2,31,35)
InChIKeyMIYJOPDCRQNFPU-UHFFFAOYSA-N
XLogP3.86
TPSA106.66 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500560.74
LogP ≤ 53.86
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze 2-[[4-[2-(dimethylamino)ethoxy]cyclohexyl]amino]-4-(10,10-dimethyl-12,12-dioxo-12λ6-thia-7-azatricyclo[6.4.0.02,6]dodeca-1(8),2(6)-dien-7-yl)-6-fluorobenzamide with MolForge

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Related Compounds

2-[[4-[3-(dimethylamino)propanoylamino]cyclohexyl]amino]-4-(6,6-dimethyl-8-oxo-2,3,5,7-tetrahydro-1H-cyclopenta[b]indol-4-yl)benzamide
CID 51037560
[4-[2-carbamoyl-5-(3-ethyl-6,6-dimethyl-5,7-dihydro-4H-indazol-1-yl)-3-fluoroanilino]cyclohexyl] 2-aminoacetate
CID 118939206
2-[(1-acetylpyrrolidin-3-yl)amino]-4-(6,6-dimethyl-8-oxo-1,3,5,7-tetrahydrofuro[3,4-b]indol-4-yl)-6-fluorobenzamide
CID 77494172
2-[[4-(2,2-dimethylpropylamino)cyclohexyl]amino]-4-(3-ethyl-6,6-dimethyl-5,7-dihydro-4H-indazol-1-yl)-6-fluorobenzamide
CID 118939457
2-[[4-[2-(dimethylamino)ethylcarbamoyl]cyclohexyl]amino]-4-(8-fluoro-3,3-dimethyl-1,1-dioxo-2,4-dihydrothiazino[2,3-a]indol-5-yl)benzamide
CID 51035482
cyclopentyl 2-amino-2-[2-carbamoyl-5-(3-ethyl-6,6-dimethyl-4-oxo-5,7-dihydroindazol-1-yl)-3-fluoroanilino]acetate
CID 68720978
2-(cyclohexylamino)-6-fluoro-4-(3,6,6-trimethyl-7H-indazol-1-yl)benzamide
CID 118939674
[4-[2-carbamoyl-3-fluoro-5-(3,6,6-trimethyl-4-oxo-5,7-dihydroindazol-1-yl)anilino]oxolan-2-yl] 3-acetyloxy-4-(dimethylamino)butanoate
CID 118518400
[(1S,2S)-2-[2-carbamoyl-3-fluoro-5-(3,6,6-trimethyl-4-oxo-5,7-dihydroindol-1-yl)anilino]cyclohexyl] 2-aminoacetate
CID 59828668
[4-[2-(dimethylamino)ethoxy]piperidin-1-yl]-(4-hydroxy-3-methylphenyl)methanone
CID 91836669
[2-[2-carbamoyl-3-fluoro-5-(3,6,6-trimethyl-4-oxo-5,7-dihydroindazol-1-yl)anilino]cyclopentyl] 2-aminoacetate
CID 68720581
4-(3,3-dimethyl-1,1-dioxo-2,4,5a,6,7,8,9,9a-octahydrothiopyrano[3,2-b]indol-5-yl)-2-[(4-hydroxycyclohexyl)amino]benzamide
CID 51037977

Frequently Asked Questions

What is the IUPAC name of 2-[[4-[2-(dimethylamino)ethoxy]cyclohexyl]amino]-4-(10,10-dimethyl-12,12-dioxo-12λ6-thia-7-azatricyclo[6.4.0.02,6]dodeca-1(8),2(6)-dien-7-yl)-6-fluorobenzamide?
The IUPAC name of 2-[[4-[2-(dimethylamino)ethoxy]cyclohexyl]amino]-4-(10,10-dimethyl-12,12-dioxo-12λ6-thia-7-azatricyclo[6.4.0.02,6]dodeca-1(8),2(6)-dien-7-yl)-6-fluorobenzamide (CID 51037352) is 2-[[4-[2-(dimethylamino)ethoxy]cyclohexyl]amino]-4-(10,10-dimethyl-12,12-dioxo-12λ6-thia-7-azatricyclo[6.4.0.02,6]dodeca-1(8),2(6)-dien-7-yl)-6-fluorobenzamide.
What is the SMILES notation for 2-[[4-[2-(dimethylamino)ethoxy]cyclohexyl]amino]-4-(10,10-dimethyl-12,12-dioxo-12λ6-thia-7-azatricyclo[6.4.0.02,6]dodeca-1(8),2(6)-dien-7-yl)-6-fluorobenzamide?
The canonical SMILES for 2-[[4-[2-(dimethylamino)ethoxy]cyclohexyl]amino]-4-(10,10-dimethyl-12,12-dioxo-12λ6-thia-7-azatricyclo[6.4.0.02,6]dodeca-1(8),2(6)-dien-7-yl)-6-fluorobenzamide is CN(C)CCOC1CCC(Nc2cc(-n3c4c(c5c3CC(C)(C)CS5(=O)=O)CCC4)cc(F)c2C(N)=O)CC1.
What is the InChIKey of 2-[[4-[2-(dimethylamino)ethoxy]cyclohexyl]amino]-4-(10,10-dimethyl-12,12-dioxo-12λ6-thia-7-azatricyclo[6.4.0.02,6]dodeca-1(8),2(6)-dien-7-yl)-6-fluorobenzamide?
The InChIKey is MIYJOPDCRQNFPU-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H41FN4O4S/c1-29(2)16-25-27(39(36,37)17-29)21-6-5-7-24(21)34(25)19-14-22(30)26(28(31)35)23(15-19)32-18-8-10-20(11-9-18)38-13-12-33(3)4/h14-15,18,20,32H,5-13,16-17H2,1-4H3,(H2,31,35).
What are the key properties of 2-[[4-[2-(dimethylamino)ethoxy]cyclohexyl]amino]-4-(10,10-dimethyl-12,12-dioxo-12λ6-thia-7-azatricyclo[6.4.0.02,6]dodeca-1(8),2(6)-dien-7-yl)-6-fluorobenzamide?
2-[[4-[2-(dimethylamino)ethoxy]cyclohexyl]amino]-4-(10,10-dimethyl-12,12-dioxo-12λ6-thia-7-azatricyclo[6.4.0.02,6]dodeca-1(8),2(6)-dien-7-yl)-6-fluorobenzamide has a molecular weight of 560.74 g/mol, XLogP of 3.86, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[4-[2-(dimethylamino)ethoxy]cyclohexyl]amino]-4-(10,10-dimethyl-12,12-dioxo-12λ6-thia-7-azatricyclo[6.4.0.02,6]dodeca-1(8),2(6)-dien-7-yl)-6-fluorobenzamide is sourced from PubChem (CID 51037352), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).