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

C35H39FN6O3 — CID 58044000

IUPAC10-[3-[5-[(6-ethyl-7,8-dihydro-5H-1,6-naphthyridin-2-yl)amino]-1-methyl-6-oxo-3-pyridinyl]-5-fluoro-2-(hydroxymethyl)phenyl]-4,4-dimethyl-1,10-diazatricyclo[6.4.0.02,6]dodeca-2(6),7-dien-9-one
SMILESCCN1CCc2nc(Nc3cc(-c4cc(F)cc(N5CCn6c(cc7c6CC(C)(C)C7)C5=O)c4CO)cn(C)c3=O)ccc2C1
InChIInChI=1S/C35H39FN6O3/c1-5-40-9-8-27-21(19-40)6-7-32(37-27)38-28-12-23(18-39(4)33(28)44)25-14-24(36)15-29(26(25)20-43)42-11-10-41-30(34(42)45)13-22-16-35(2,3)17-31(22)41/h6-7,12-15,18,43H,5,8-11,16-17,19-20H2,1-4H3,(H,37,38)
InChIKeyKTGMMFLAIOPELV-UHFFFAOYSA-N
MW610.73 g/mol
LogP4.79
Rot. Bonds6

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

10-[3-[5-[(6-ethyl-7,8-dihydro-5H-1,6-naphthyridin-2-yl)amino]-1-methyl-6-oxo-3-pyridinyl]-5-fluoro-2-(hydroxymethyl)phenyl]-4,4-dimethyl-1,10-diazatricyclo[6.4.0.02,6]dodeca-2(6),7-dien-9-one (PubChem CID 58044000) has the molecular formula C35H39FN6O3 and a molecular weight of 610.73 g/mol. Its IUPAC name is 10-[3-[5-[(6-ethyl-7,8-dihydro-5H-1,6-naphthyridin-2-yl)amino]-1-methyl-6-oxo-3-pyridinyl]-5-fluoro-2-(hydroxymethyl)phenyl]-4,4-dimethyl-1,10-diazatricyclo[6.4.0.02,6]dodeca-2(6),7-dien-9-one.

Molecular Properties

Compound Name10-[3-[5-[(6-ethyl-7,8-dihydro-5H-1,6-naphthyridin-2-yl)amino]-1-methyl-6-oxo-3-pyridinyl]-5-fluoro-2-(hydroxymethyl)phenyl]-4,4-dimethyl-1,10-diazatricyclo[6.4.0.02,6]dodeca-2(6),7-dien-9-one
PubChem CID58044000
Molecular FormulaC35H39FN6O3
Molecular Weight610.73 g/mol
Exact Mass610.31
IUPAC Name10-[3-[5-[(6-ethyl-7,8-dihydro-5H-1,6-naphthyridin-2-yl)amino]-1-methyl-6-oxo-3-pyridinyl]-5-fluoro-2-(hydroxymethyl)phenyl]-4,4-dimethyl-1,10-diazatricyclo[6.4.0.02,6]dodeca-2(6),7-dien-9-one
SMILESCCN1CCc2nc(Nc3cc(-c4cc(F)cc(N5CCn6c(cc7c6CC(C)(C)C7)C5=O)c4CO)cn(C)c3=O)ccc2C1
InChIInChI=1S/C35H39FN6O3/c1-5-40-9-8-27-21(19-40)6-7-32(37-27)38-28-12-23(18-39(4)33(28)44)25-14-24(36)15-29(26(25)20-43)42-11-10-41-30(34(42)45)13-22-16-35(2,3)17-31(22)41/h6-7,12-15,18,43H,5,8-11,16-17,19-20H2,1-4H3,(H,37,38)
InChIKeyKTGMMFLAIOPELV-UHFFFAOYSA-N
XLogP4.79
TPSA95.63 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms45
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500610.73
LogP ≤ 54.79
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 10-[3-[5-[(6-ethyl-7,8-dihydro-5H-1,6-naphthyridin-2-yl)amino]-1-methyl-6-oxo-3-pyridinyl]-5-fluoro-2-(hydroxymethyl)phenyl]-4,4-dimethyl-1,10-diazatricyclo[6.4.0.02,6]dodeca-2(6),7-dien-9-one?
The IUPAC name of 10-[3-[5-[(6-ethyl-7,8-dihydro-5H-1,6-naphthyridin-2-yl)amino]-1-methyl-6-oxo-3-pyridinyl]-5-fluoro-2-(hydroxymethyl)phenyl]-4,4-dimethyl-1,10-diazatricyclo[6.4.0.02,6]dodeca-2(6),7-dien-9-one (CID 58044000) is 10-[3-[5-[(6-ethyl-7,8-dihydro-5H-1,6-naphthyridin-2-yl)amino]-1-methyl-6-oxo-3-pyridinyl]-5-fluoro-2-(hydroxymethyl)phenyl]-4,4-dimethyl-1,10-diazatricyclo[6.4.0.02,6]dodeca-2(6),7-dien-9-one.
What is the SMILES notation for 10-[3-[5-[(6-ethyl-7,8-dihydro-5H-1,6-naphthyridin-2-yl)amino]-1-methyl-6-oxo-3-pyridinyl]-5-fluoro-2-(hydroxymethyl)phenyl]-4,4-dimethyl-1,10-diazatricyclo[6.4.0.02,6]dodeca-2(6),7-dien-9-one?
The canonical SMILES for 10-[3-[5-[(6-ethyl-7,8-dihydro-5H-1,6-naphthyridin-2-yl)amino]-1-methyl-6-oxo-3-pyridinyl]-5-fluoro-2-(hydroxymethyl)phenyl]-4,4-dimethyl-1,10-diazatricyclo[6.4.0.02,6]dodeca-2(6),7-dien-9-one is CCN1CCc2nc(Nc3cc(-c4cc(F)cc(N5CCn6c(cc7c6CC(C)(C)C7)C5=O)c4CO)cn(C)c3=O)ccc2C1.
What is the InChIKey of 10-[3-[5-[(6-ethyl-7,8-dihydro-5H-1,6-naphthyridin-2-yl)amino]-1-methyl-6-oxo-3-pyridinyl]-5-fluoro-2-(hydroxymethyl)phenyl]-4,4-dimethyl-1,10-diazatricyclo[6.4.0.02,6]dodeca-2(6),7-dien-9-one?
The InChIKey is KTGMMFLAIOPELV-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H39FN6O3/c1-5-40-9-8-27-21(19-40)6-7-32(37-27)38-28-12-23(18-39(4)33(28)44)25-14-24(36)15-29(26(25)20-43)42-11-10-41-30(34(42)45)13-22-16-35(2,3)17-31(22)41/h6-7,12-15,18,43H,5,8-11,16-17,19-20H2,1-4H3,(H,37,38).
What are the key properties of 10-[3-[5-[(6-ethyl-7,8-dihydro-5H-1,6-naphthyridin-2-yl)amino]-1-methyl-6-oxo-3-pyridinyl]-5-fluoro-2-(hydroxymethyl)phenyl]-4,4-dimethyl-1,10-diazatricyclo[6.4.0.02,6]dodeca-2(6),7-dien-9-one?
10-[3-[5-[(6-ethyl-7,8-dihydro-5H-1,6-naphthyridin-2-yl)amino]-1-methyl-6-oxo-3-pyridinyl]-5-fluoro-2-(hydroxymethyl)phenyl]-4,4-dimethyl-1,10-diazatricyclo[6.4.0.02,6]dodeca-2(6),7-dien-9-one has a molecular weight of 610.73 g/mol, XLogP of 4.79, 6 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 10-[3-[5-[(6-ethyl-7,8-dihydro-5H-1,6-naphthyridin-2-yl)amino]-1-methyl-6-oxo-3-pyridinyl]-5-fluoro-2-(hydroxymethyl)phenyl]-4,4-dimethyl-1,10-diazatricyclo[6.4.0.02,6]dodeca-2(6),7-dien-9-one is sourced from PubChem (CID 58044000), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).