10-[5-fluoro-2-(hydroxymethyl)-3-[4-methyl-6-[4-(1-methylpiperidin-4-yl)anilino]-5-oxopyrazin-2-yl]phenyl]-4,4-dimethyl-1,10-diazatricyclo[6.4.0.02,6]dodeca-2(6),7-dien-9-one

C36H41FN6O3 — CID 58044199

IUPAC10-[5-fluoro-2-(hydroxymethyl)-3-[4-methyl-6-[4-(1-methylpiperidin-4-yl)anilino]-5-oxopyrazin-2-yl]phenyl]-4,4-dimethyl-1,10-diazatricyclo[6.4.0.02,6]dodeca-2(6),7-dien-9-one
SMILESCN1CCC(c2ccc(Nc3nc(-c4cc(F)cc(N5CCn6c(cc7c6CC(C)(C)C7)C5=O)c4CO)cn(C)c3=O)cc2)CC1
InChIInChI=1S/C36H41FN6O3/c1-36(2)18-24-15-31-34(45)43(14-13-42(31)32(24)19-36)30-17-25(37)16-27(28(30)21-44)29-20-41(4)35(46)33(39-29)38-26-7-5-22(6-8-26)23-9-11-40(3)12-10-23/h5-8,15-17,20,23,44H,9-14,18-19,21H2,1-4H3,(H,38,39)
InChIKeyMHNGQTQATAWOMJ-UHFFFAOYSA-N
MW624.76 g/mol
LogP5.22
Rot. Bonds6

About 10-[5-fluoro-2-(hydroxymethyl)-3-[4-methyl-6-[4-(1-methylpiperidin-4-yl)anilino]-5-oxopyrazin-2-yl]phenyl]-4,4-dimethyl-1,10-diazatricyclo[6.4.0.02,6]dodeca-2(6),7-dien-9-one

10-[5-fluoro-2-(hydroxymethyl)-3-[4-methyl-6-[4-(1-methylpiperidin-4-yl)anilino]-5-oxopyrazin-2-yl]phenyl]-4,4-dimethyl-1,10-diazatricyclo[6.4.0.02,6]dodeca-2(6),7-dien-9-one (PubChem CID 58044199) has the molecular formula C36H41FN6O3 and a molecular weight of 624.76 g/mol. Its IUPAC name is 10-[5-fluoro-2-(hydroxymethyl)-3-[4-methyl-6-[4-(1-methylpiperidin-4-yl)anilino]-5-oxopyrazin-2-yl]phenyl]-4,4-dimethyl-1,10-diazatricyclo[6.4.0.02,6]dodeca-2(6),7-dien-9-one.

Molecular Properties

Compound Name10-[5-fluoro-2-(hydroxymethyl)-3-[4-methyl-6-[4-(1-methylpiperidin-4-yl)anilino]-5-oxopyrazin-2-yl]phenyl]-4,4-dimethyl-1,10-diazatricyclo[6.4.0.02,6]dodeca-2(6),7-dien-9-one
PubChem CID58044199
Molecular FormulaC36H41FN6O3
Molecular Weight624.76 g/mol
Exact Mass624.32
IUPAC Name10-[5-fluoro-2-(hydroxymethyl)-3-[4-methyl-6-[4-(1-methylpiperidin-4-yl)anilino]-5-oxopyrazin-2-yl]phenyl]-4,4-dimethyl-1,10-diazatricyclo[6.4.0.02,6]dodeca-2(6),7-dien-9-one
SMILESCN1CCC(c2ccc(Nc3nc(-c4cc(F)cc(N5CCn6c(cc7c6CC(C)(C)C7)C5=O)c4CO)cn(C)c3=O)cc2)CC1
InChIInChI=1S/C36H41FN6O3/c1-36(2)18-24-15-31-34(45)43(14-13-42(31)32(24)19-36)30-17-25(37)16-27(28(30)21-44)29-20-41(4)35(46)33(39-29)38-26-7-5-22(6-8-26)23-9-11-40(3)12-10-23/h5-8,15-17,20,23,44H,9-14,18-19,21H2,1-4H3,(H,38,39)
InChIKeyMHNGQTQATAWOMJ-UHFFFAOYSA-N
XLogP5.22
TPSA95.63 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500624.76
LogP ≤ 55.22
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze 10-[5-fluoro-2-(hydroxymethyl)-3-[4-methyl-6-[4-(1-methylpiperidin-4-yl)anilino]-5-oxopyrazin-2-yl]phenyl]-4,4-dimethyl-1,10-diazatricyclo[6.4.0.02,6]dodeca-2(6),7-dien-9-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of 10-[5-fluoro-2-(hydroxymethyl)-3-[4-methyl-6-[4-(1-methylpiperidin-4-yl)anilino]-5-oxopyrazin-2-yl]phenyl]-4,4-dimethyl-1,10-diazatricyclo[6.4.0.02,6]dodeca-2(6),7-dien-9-one?
The IUPAC name of 10-[5-fluoro-2-(hydroxymethyl)-3-[4-methyl-6-[4-(1-methylpiperidin-4-yl)anilino]-5-oxopyrazin-2-yl]phenyl]-4,4-dimethyl-1,10-diazatricyclo[6.4.0.02,6]dodeca-2(6),7-dien-9-one (CID 58044199) is 10-[5-fluoro-2-(hydroxymethyl)-3-[4-methyl-6-[4-(1-methylpiperidin-4-yl)anilino]-5-oxopyrazin-2-yl]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-[5-fluoro-2-(hydroxymethyl)-3-[4-methyl-6-[4-(1-methylpiperidin-4-yl)anilino]-5-oxopyrazin-2-yl]phenyl]-4,4-dimethyl-1,10-diazatricyclo[6.4.0.02,6]dodeca-2(6),7-dien-9-one?
The canonical SMILES for 10-[5-fluoro-2-(hydroxymethyl)-3-[4-methyl-6-[4-(1-methylpiperidin-4-yl)anilino]-5-oxopyrazin-2-yl]phenyl]-4,4-dimethyl-1,10-diazatricyclo[6.4.0.02,6]dodeca-2(6),7-dien-9-one is CN1CCC(c2ccc(Nc3nc(-c4cc(F)cc(N5CCn6c(cc7c6CC(C)(C)C7)C5=O)c4CO)cn(C)c3=O)cc2)CC1.
What is the InChIKey of 10-[5-fluoro-2-(hydroxymethyl)-3-[4-methyl-6-[4-(1-methylpiperidin-4-yl)anilino]-5-oxopyrazin-2-yl]phenyl]-4,4-dimethyl-1,10-diazatricyclo[6.4.0.02,6]dodeca-2(6),7-dien-9-one?
The InChIKey is MHNGQTQATAWOMJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H41FN6O3/c1-36(2)18-24-15-31-34(45)43(14-13-42(31)32(24)19-36)30-17-25(37)16-27(28(30)21-44)29-20-41(4)35(46)33(39-29)38-26-7-5-22(6-8-26)23-9-11-40(3)12-10-23/h5-8,15-17,20,23,44H,9-14,18-19,21H2,1-4H3,(H,38,39).
What are the key properties of 10-[5-fluoro-2-(hydroxymethyl)-3-[4-methyl-6-[4-(1-methylpiperidin-4-yl)anilino]-5-oxopyrazin-2-yl]phenyl]-4,4-dimethyl-1,10-diazatricyclo[6.4.0.02,6]dodeca-2(6),7-dien-9-one?
10-[5-fluoro-2-(hydroxymethyl)-3-[4-methyl-6-[4-(1-methylpiperidin-4-yl)anilino]-5-oxopyrazin-2-yl]phenyl]-4,4-dimethyl-1,10-diazatricyclo[6.4.0.02,6]dodeca-2(6),7-dien-9-one has a molecular weight of 624.76 g/mol, XLogP of 5.22, 6 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 10-[5-fluoro-2-(hydroxymethyl)-3-[4-methyl-6-[4-(1-methylpiperidin-4-yl)anilino]-5-oxopyrazin-2-yl]phenyl]-4,4-dimethyl-1,10-diazatricyclo[6.4.0.02,6]dodeca-2(6),7-dien-9-one is sourced from PubChem (CID 58044199), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).