5-[3-(4,4-dimethyl-7-thia-10-azatricyclo[6.4.0.02,6]dodeca-1(8),2(6)-dien-9-yl)-5-fluoro-2-(hydroxymethyl)phenyl]-1-methyl-3-[(6-methyl-7,8-dihydro-5H-1,6-naphthyridin-2-yl)amino]pyridin-2-one

C34H38FN5O2S — CID 67016379

IUPAC5-[3-(4,4-dimethyl-7-thia-10-azatricyclo[6.4.0.02,6]dodeca-1(8),2(6)-dien-9-yl)-5-fluoro-2-(hydroxymethyl)phenyl]-1-methyl-3-[(6-methyl-7,8-dihydro-5H-1,6-naphthyridin-2-yl)amino]pyridin-2-one
SMILESCN1CCc2nc(Nc3cc(-c4cc(F)cc(C5NCCc6c5sc5c6CC(C)(C)C5)c4CO)cn(C)c3=O)ccc2C1
InChIInChI=1S/C34H38FN5O2S/c1-34(2)14-25-22-7-9-36-31(32(22)43-29(25)15-34)24-13-21(35)12-23(26(24)18-41)20-11-28(33(42)40(4)17-20)38-30-6-5-19-16-39(3)10-8-27(19)37-30/h5-6,11-13,17,31,36,41H,7-10,14-16,18H2,1-4H3,(H,37,38)
InChIKeyRPWPPTGPLQEHHN-UHFFFAOYSA-N
MW599.78 g/mol
LogP5.23
Rot. Bonds5

About 5-[3-(4,4-dimethyl-7-thia-10-azatricyclo[6.4.0.02,6]dodeca-1(8),2(6)-dien-9-yl)-5-fluoro-2-(hydroxymethyl)phenyl]-1-methyl-3-[(6-methyl-7,8-dihydro-5H-1,6-naphthyridin-2-yl)amino]pyridin-2-one

5-[3-(4,4-dimethyl-7-thia-10-azatricyclo[6.4.0.02,6]dodeca-1(8),2(6)-dien-9-yl)-5-fluoro-2-(hydroxymethyl)phenyl]-1-methyl-3-[(6-methyl-7,8-dihydro-5H-1,6-naphthyridin-2-yl)amino]pyridin-2-one (PubChem CID 67016379) has the molecular formula C34H38FN5O2S and a molecular weight of 599.78 g/mol. Its IUPAC name is 5-[3-(4,4-dimethyl-7-thia-10-azatricyclo[6.4.0.02,6]dodeca-1(8),2(6)-dien-9-yl)-5-fluoro-2-(hydroxymethyl)phenyl]-1-methyl-3-[(6-methyl-7,8-dihydro-5H-1,6-naphthyridin-2-yl)amino]pyridin-2-one.

Molecular Properties

Compound Name5-[3-(4,4-dimethyl-7-thia-10-azatricyclo[6.4.0.02,6]dodeca-1(8),2(6)-dien-9-yl)-5-fluoro-2-(hydroxymethyl)phenyl]-1-methyl-3-[(6-methyl-7,8-dihydro-5H-1,6-naphthyridin-2-yl)amino]pyridin-2-one
PubChem CID67016379
Molecular FormulaC34H38FN5O2S
Molecular Weight599.78 g/mol
Exact Mass599.27
IUPAC Name5-[3-(4,4-dimethyl-7-thia-10-azatricyclo[6.4.0.02,6]dodeca-1(8),2(6)-dien-9-yl)-5-fluoro-2-(hydroxymethyl)phenyl]-1-methyl-3-[(6-methyl-7,8-dihydro-5H-1,6-naphthyridin-2-yl)amino]pyridin-2-one
SMILESCN1CCc2nc(Nc3cc(-c4cc(F)cc(C5NCCc6c5sc5c6CC(C)(C)C5)c4CO)cn(C)c3=O)ccc2C1
InChIInChI=1S/C34H38FN5O2S/c1-34(2)14-25-22-7-9-36-31(32(22)43-29(25)15-34)24-13-21(35)12-23(26(24)18-41)20-11-28(33(42)40(4)17-20)38-30-6-5-19-16-39(3)10-8-27(19)37-30/h5-6,11-13,17,31,36,41H,7-10,14-16,18H2,1-4H3,(H,37,38)
InChIKeyRPWPPTGPLQEHHN-UHFFFAOYSA-N
XLogP5.23
TPSA82.42 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500599.78
LogP ≤ 55.23
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Analyze 5-[3-(4,4-dimethyl-7-thia-10-azatricyclo[6.4.0.02,6]dodeca-1(8),2(6)-dien-9-yl)-5-fluoro-2-(hydroxymethyl)phenyl]-1-methyl-3-[(6-methyl-7,8-dihydro-5H-1,6-naphthyridin-2-yl)amino]pyridin-2-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of 5-[3-(4,4-dimethyl-7-thia-10-azatricyclo[6.4.0.02,6]dodeca-1(8),2(6)-dien-9-yl)-5-fluoro-2-(hydroxymethyl)phenyl]-1-methyl-3-[(6-methyl-7,8-dihydro-5H-1,6-naphthyridin-2-yl)amino]pyridin-2-one?
The IUPAC name of 5-[3-(4,4-dimethyl-7-thia-10-azatricyclo[6.4.0.02,6]dodeca-1(8),2(6)-dien-9-yl)-5-fluoro-2-(hydroxymethyl)phenyl]-1-methyl-3-[(6-methyl-7,8-dihydro-5H-1,6-naphthyridin-2-yl)amino]pyridin-2-one (CID 67016379) is 5-[3-(4,4-dimethyl-7-thia-10-azatricyclo[6.4.0.02,6]dodeca-1(8),2(6)-dien-9-yl)-5-fluoro-2-(hydroxymethyl)phenyl]-1-methyl-3-[(6-methyl-7,8-dihydro-5H-1,6-naphthyridin-2-yl)amino]pyridin-2-one.
What is the SMILES notation for 5-[3-(4,4-dimethyl-7-thia-10-azatricyclo[6.4.0.02,6]dodeca-1(8),2(6)-dien-9-yl)-5-fluoro-2-(hydroxymethyl)phenyl]-1-methyl-3-[(6-methyl-7,8-dihydro-5H-1,6-naphthyridin-2-yl)amino]pyridin-2-one?
The canonical SMILES for 5-[3-(4,4-dimethyl-7-thia-10-azatricyclo[6.4.0.02,6]dodeca-1(8),2(6)-dien-9-yl)-5-fluoro-2-(hydroxymethyl)phenyl]-1-methyl-3-[(6-methyl-7,8-dihydro-5H-1,6-naphthyridin-2-yl)amino]pyridin-2-one is CN1CCc2nc(Nc3cc(-c4cc(F)cc(C5NCCc6c5sc5c6CC(C)(C)C5)c4CO)cn(C)c3=O)ccc2C1.
What is the InChIKey of 5-[3-(4,4-dimethyl-7-thia-10-azatricyclo[6.4.0.02,6]dodeca-1(8),2(6)-dien-9-yl)-5-fluoro-2-(hydroxymethyl)phenyl]-1-methyl-3-[(6-methyl-7,8-dihydro-5H-1,6-naphthyridin-2-yl)amino]pyridin-2-one?
The InChIKey is RPWPPTGPLQEHHN-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H38FN5O2S/c1-34(2)14-25-22-7-9-36-31(32(22)43-29(25)15-34)24-13-21(35)12-23(26(24)18-41)20-11-28(33(42)40(4)17-20)38-30-6-5-19-16-39(3)10-8-27(19)37-30/h5-6,11-13,17,31,36,41H,7-10,14-16,18H2,1-4H3,(H,37,38).
What are the key properties of 5-[3-(4,4-dimethyl-7-thia-10-azatricyclo[6.4.0.02,6]dodeca-1(8),2(6)-dien-9-yl)-5-fluoro-2-(hydroxymethyl)phenyl]-1-methyl-3-[(6-methyl-7,8-dihydro-5H-1,6-naphthyridin-2-yl)amino]pyridin-2-one?
5-[3-(4,4-dimethyl-7-thia-10-azatricyclo[6.4.0.02,6]dodeca-1(8),2(6)-dien-9-yl)-5-fluoro-2-(hydroxymethyl)phenyl]-1-methyl-3-[(6-methyl-7,8-dihydro-5H-1,6-naphthyridin-2-yl)amino]pyridin-2-one has a molecular weight of 599.78 g/mol, XLogP of 5.23, 5 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[3-(4,4-dimethyl-7-thia-10-azatricyclo[6.4.0.02,6]dodeca-1(8),2(6)-dien-9-yl)-5-fluoro-2-(hydroxymethyl)phenyl]-1-methyl-3-[(6-methyl-7,8-dihydro-5H-1,6-naphthyridin-2-yl)amino]pyridin-2-one is sourced from PubChem (CID 67016379), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).