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

C34H37FN6O3 — CID 58043914

IUPAC10-[5-fluoro-2-(hydroxymethyl)-3-[1-methyl-5-[[5-(1-methylazetidin-3-yl)-2-pyridinyl]amino]-6-oxo-3-pyridinyl]phenyl]-4,4-dimethyl-1,10-diazatricyclo[6.4.0.02,6]dodeca-2(6),7-dien-9-one
SMILESCN1CC(c2ccc(Nc3cc(-c4cc(F)cc(N5CCn6c(cc7c6CC(C)(C)C7)C5=O)c4CO)cn(C)c3=O)nc2)C1
InChIInChI=1S/C34H37FN6O3/c1-34(2)13-21-10-29-33(44)41(8-7-40(29)30(21)14-34)28-12-24(35)11-25(26(28)19-42)22-9-27(32(43)39(4)18-22)37-31-6-5-20(15-36-31)23-16-38(3)17-23/h5-6,9-12,15,18,23,42H,7-8,13-14,16-17,19H2,1-4H3,(H,36,37)
InChIKeyLUNJERWWZQMFTJ-UHFFFAOYSA-N
MW596.71 g/mol
LogP4.44
Rot. Bonds6

About 10-[5-fluoro-2-(hydroxymethyl)-3-[1-methyl-5-[[5-(1-methylazetidin-3-yl)-2-pyridinyl]amino]-6-oxo-3-pyridinyl]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-[1-methyl-5-[[5-(1-methylazetidin-3-yl)-2-pyridinyl]amino]-6-oxo-3-pyridinyl]phenyl]-4,4-dimethyl-1,10-diazatricyclo[6.4.0.02,6]dodeca-2(6),7-dien-9-one (PubChem CID 58043914) has the molecular formula C34H37FN6O3 and a molecular weight of 596.71 g/mol. Its IUPAC name is 10-[5-fluoro-2-(hydroxymethyl)-3-[1-methyl-5-[[5-(1-methylazetidin-3-yl)-2-pyridinyl]amino]-6-oxo-3-pyridinyl]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-[1-methyl-5-[[5-(1-methylazetidin-3-yl)-2-pyridinyl]amino]-6-oxo-3-pyridinyl]phenyl]-4,4-dimethyl-1,10-diazatricyclo[6.4.0.02,6]dodeca-2(6),7-dien-9-one
PubChem CID58043914
Molecular FormulaC34H37FN6O3
Molecular Weight596.71 g/mol
Exact Mass596.29
IUPAC Name10-[5-fluoro-2-(hydroxymethyl)-3-[1-methyl-5-[[5-(1-methylazetidin-3-yl)-2-pyridinyl]amino]-6-oxo-3-pyridinyl]phenyl]-4,4-dimethyl-1,10-diazatricyclo[6.4.0.02,6]dodeca-2(6),7-dien-9-one
SMILESCN1CC(c2ccc(Nc3cc(-c4cc(F)cc(N5CCn6c(cc7c6CC(C)(C)C7)C5=O)c4CO)cn(C)c3=O)nc2)C1
InChIInChI=1S/C34H37FN6O3/c1-34(2)13-21-10-29-33(44)41(8-7-40(29)30(21)14-34)28-12-24(35)11-25(26(28)19-42)22-9-27(32(43)39(4)18-22)37-31-6-5-20(15-36-31)23-16-38(3)17-23/h5-6,9-12,15,18,23,42H,7-8,13-14,16-17,19H2,1-4H3,(H,36,37)
InChIKeyLUNJERWWZQMFTJ-UHFFFAOYSA-N
XLogP4.44
TPSA95.63 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms44
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500596.71
LogP ≤ 54.44
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze 10-[5-fluoro-2-(hydroxymethyl)-3-[1-methyl-5-[[5-(1-methylazetidin-3-yl)-2-pyridinyl]amino]-6-oxo-3-pyridinyl]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-[1-methyl-5-[[5-(1-methylazetidin-3-yl)-2-pyridinyl]amino]-6-oxo-3-pyridinyl]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-[1-methyl-5-[[5-(1-methylazetidin-3-yl)-2-pyridinyl]amino]-6-oxo-3-pyridinyl]phenyl]-4,4-dimethyl-1,10-diazatricyclo[6.4.0.02,6]dodeca-2(6),7-dien-9-one (CID 58043914) is 10-[5-fluoro-2-(hydroxymethyl)-3-[1-methyl-5-[[5-(1-methylazetidin-3-yl)-2-pyridinyl]amino]-6-oxo-3-pyridinyl]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-[1-methyl-5-[[5-(1-methylazetidin-3-yl)-2-pyridinyl]amino]-6-oxo-3-pyridinyl]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-[1-methyl-5-[[5-(1-methylazetidin-3-yl)-2-pyridinyl]amino]-6-oxo-3-pyridinyl]phenyl]-4,4-dimethyl-1,10-diazatricyclo[6.4.0.02,6]dodeca-2(6),7-dien-9-one is CN1CC(c2ccc(Nc3cc(-c4cc(F)cc(N5CCn6c(cc7c6CC(C)(C)C7)C5=O)c4CO)cn(C)c3=O)nc2)C1.
What is the InChIKey of 10-[5-fluoro-2-(hydroxymethyl)-3-[1-methyl-5-[[5-(1-methylazetidin-3-yl)-2-pyridinyl]amino]-6-oxo-3-pyridinyl]phenyl]-4,4-dimethyl-1,10-diazatricyclo[6.4.0.02,6]dodeca-2(6),7-dien-9-one?
The InChIKey is LUNJERWWZQMFTJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H37FN6O3/c1-34(2)13-21-10-29-33(44)41(8-7-40(29)30(21)14-34)28-12-24(35)11-25(26(28)19-42)22-9-27(32(43)39(4)18-22)37-31-6-5-20(15-36-31)23-16-38(3)17-23/h5-6,9-12,15,18,23,42H,7-8,13-14,16-17,19H2,1-4H3,(H,36,37).
What are the key properties of 10-[5-fluoro-2-(hydroxymethyl)-3-[1-methyl-5-[[5-(1-methylazetidin-3-yl)-2-pyridinyl]amino]-6-oxo-3-pyridinyl]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-[1-methyl-5-[[5-(1-methylazetidin-3-yl)-2-pyridinyl]amino]-6-oxo-3-pyridinyl]phenyl]-4,4-dimethyl-1,10-diazatricyclo[6.4.0.02,6]dodeca-2(6),7-dien-9-one has a molecular weight of 596.71 g/mol, XLogP of 4.44, 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-[1-methyl-5-[[5-(1-methylazetidin-3-yl)-2-pyridinyl]amino]-6-oxo-3-pyridinyl]phenyl]-4,4-dimethyl-1,10-diazatricyclo[6.4.0.02,6]dodeca-2(6),7-dien-9-one is sourced from PubChem (CID 58043914), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).