2-[3-[5-[[5-[(1R,5S)-3,8-diazabicyclo[3.2.1]octan-3-yl]-2-pyridinyl]amino]-1-methyl-6-oxo-3-pyridinyl]-2-(hydroxymethyl)phenyl]-8-fluoro-6-prop-1-en-2-ylphthalazin-1-one

C35H34FN7O3 — CID 89029727

IUPAC2-[3-[5-[[5-[(1R,5S)-3,8-diazabicyclo[3.2.1]octan-3-yl]-2-pyridinyl]amino]-1-methyl-6-oxo-3-pyridinyl]-2-(hydroxymethyl)phenyl]-8-fluoro-6-prop-1-en-2-ylphthalazin-1-one
SMILESC=C(C)c1cc(F)c2c(=O)n(-c3cccc(-c4cc(Nc5ccc(N6C[C@H]7CC[C@@H](C6)N7)cn5)c(=O)n(C)c4)c3CO)ncc2c1
InChIInChI=1S/C35H34FN7O3/c1-20(2)21-11-22-14-38-43(35(46)33(22)29(36)12-21)31-6-4-5-27(28(31)19-44)23-13-30(34(45)41(3)16-23)40-32-10-9-26(15-37-32)42-17-24-7-8-25(18-42)39-24/h4-6,9-16,24-25,39,44H,1,7-8,17-19H2,2-3H3,(H,37,40)/t24-,25+
InChIKeyOIHLQRDKFAISQK-PLQXJYEYSA-N
MW619.70 g/mol
LogP4.50
Rot. Bonds7

About 2-[3-[5-[[5-[(1R,5S)-3,8-diazabicyclo[3.2.1]octan-3-yl]-2-pyridinyl]amino]-1-methyl-6-oxo-3-pyridinyl]-2-(hydroxymethyl)phenyl]-8-fluoro-6-prop-1-en-2-ylphthalazin-1-one

2-[3-[5-[[5-[(1R,5S)-3,8-diazabicyclo[3.2.1]octan-3-yl]-2-pyridinyl]amino]-1-methyl-6-oxo-3-pyridinyl]-2-(hydroxymethyl)phenyl]-8-fluoro-6-prop-1-en-2-ylphthalazin-1-one (PubChem CID 89029727) has the molecular formula C35H34FN7O3 and a molecular weight of 619.70 g/mol. Its IUPAC name is 2-[3-[5-[[5-[(1R,5S)-3,8-diazabicyclo[3.2.1]octan-3-yl]-2-pyridinyl]amino]-1-methyl-6-oxo-3-pyridinyl]-2-(hydroxymethyl)phenyl]-8-fluoro-6-prop-1-en-2-ylphthalazin-1-one.

Molecular Properties

Compound Name2-[3-[5-[[5-[(1R,5S)-3,8-diazabicyclo[3.2.1]octan-3-yl]-2-pyridinyl]amino]-1-methyl-6-oxo-3-pyridinyl]-2-(hydroxymethyl)phenyl]-8-fluoro-6-prop-1-en-2-ylphthalazin-1-one
PubChem CID89029727
Molecular FormulaC35H34FN7O3
Molecular Weight619.70 g/mol
Exact Mass619.27
IUPAC Name2-[3-[5-[[5-[(1R,5S)-3,8-diazabicyclo[3.2.1]octan-3-yl]-2-pyridinyl]amino]-1-methyl-6-oxo-3-pyridinyl]-2-(hydroxymethyl)phenyl]-8-fluoro-6-prop-1-en-2-ylphthalazin-1-one
SMILESC=C(C)c1cc(F)c2c(=O)n(-c3cccc(-c4cc(Nc5ccc(N6C[C@H]7CC[C@@H](C6)N7)cn5)c(=O)n(C)c4)c3CO)ncc2c1
InChIInChI=1S/C35H34FN7O3/c1-20(2)21-11-22-14-38-43(35(46)33(22)29(36)12-21)31-6-4-5-27(28(31)19-44)23-13-30(34(45)41(3)16-23)40-32-10-9-26(15-37-32)42-17-24-7-8-25(18-42)39-24/h4-6,9-16,24-25,39,44H,1,7-8,17-19H2,2-3H3,(H,37,40)/t24-,25+
InChIKeyOIHLQRDKFAISQK-PLQXJYEYSA-N
XLogP4.50
TPSA117.31 Ų
H-Bond Donors3
H-Bond Acceptors10
Rotatable Bonds7
Heavy Atoms46
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500619.70
LogP ≤ 54.50
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1010

Analyze 2-[3-[5-[[5-[(1R,5S)-3,8-diazabicyclo[3.2.1]octan-3-yl]-2-pyridinyl]amino]-1-methyl-6-oxo-3-pyridinyl]-2-(hydroxymethyl)phenyl]-8-fluoro-6-prop-1-en-2-ylphthalazin-1-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-[3-[5-[[5-[(1R,5S)-3,8-diazabicyclo[3.2.1]octan-3-yl]-2-pyridinyl]amino]-1-methyl-6-oxo-3-pyridinyl]-2-(hydroxymethyl)phenyl]-8-fluoro-6-prop-1-en-2-ylphthalazin-1-one?
The IUPAC name of 2-[3-[5-[[5-[(1R,5S)-3,8-diazabicyclo[3.2.1]octan-3-yl]-2-pyridinyl]amino]-1-methyl-6-oxo-3-pyridinyl]-2-(hydroxymethyl)phenyl]-8-fluoro-6-prop-1-en-2-ylphthalazin-1-one (CID 89029727) is 2-[3-[5-[[5-[(1R,5S)-3,8-diazabicyclo[3.2.1]octan-3-yl]-2-pyridinyl]amino]-1-methyl-6-oxo-3-pyridinyl]-2-(hydroxymethyl)phenyl]-8-fluoro-6-prop-1-en-2-ylphthalazin-1-one.
What is the SMILES notation for 2-[3-[5-[[5-[(1R,5S)-3,8-diazabicyclo[3.2.1]octan-3-yl]-2-pyridinyl]amino]-1-methyl-6-oxo-3-pyridinyl]-2-(hydroxymethyl)phenyl]-8-fluoro-6-prop-1-en-2-ylphthalazin-1-one?
The canonical SMILES for 2-[3-[5-[[5-[(1R,5S)-3,8-diazabicyclo[3.2.1]octan-3-yl]-2-pyridinyl]amino]-1-methyl-6-oxo-3-pyridinyl]-2-(hydroxymethyl)phenyl]-8-fluoro-6-prop-1-en-2-ylphthalazin-1-one is C=C(C)c1cc(F)c2c(=O)n(-c3cccc(-c4cc(Nc5ccc(N6C[C@H]7CC[C@@H](C6)N7)cn5)c(=O)n(C)c4)c3CO)ncc2c1.
What is the InChIKey of 2-[3-[5-[[5-[(1R,5S)-3,8-diazabicyclo[3.2.1]octan-3-yl]-2-pyridinyl]amino]-1-methyl-6-oxo-3-pyridinyl]-2-(hydroxymethyl)phenyl]-8-fluoro-6-prop-1-en-2-ylphthalazin-1-one?
The InChIKey is OIHLQRDKFAISQK-PLQXJYEYSA-N. The full InChI is InChI=1S/C35H34FN7O3/c1-20(2)21-11-22-14-38-43(35(46)33(22)29(36)12-21)31-6-4-5-27(28(31)19-44)23-13-30(34(45)41(3)16-23)40-32-10-9-26(15-37-32)42-17-24-7-8-25(18-42)39-24/h4-6,9-16,24-25,39,44H,1,7-8,17-19H2,2-3H3,(H,37,40)/t24-,25+.
What are the key properties of 2-[3-[5-[[5-[(1R,5S)-3,8-diazabicyclo[3.2.1]octan-3-yl]-2-pyridinyl]amino]-1-methyl-6-oxo-3-pyridinyl]-2-(hydroxymethyl)phenyl]-8-fluoro-6-prop-1-en-2-ylphthalazin-1-one?
2-[3-[5-[[5-[(1R,5S)-3,8-diazabicyclo[3.2.1]octan-3-yl]-2-pyridinyl]amino]-1-methyl-6-oxo-3-pyridinyl]-2-(hydroxymethyl)phenyl]-8-fluoro-6-prop-1-en-2-ylphthalazin-1-one has a molecular weight of 619.70 g/mol, XLogP of 4.50, 7 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-[5-[[5-[(1R,5S)-3,8-diazabicyclo[3.2.1]octan-3-yl]-2-pyridinyl]amino]-1-methyl-6-oxo-3-pyridinyl]-2-(hydroxymethyl)phenyl]-8-fluoro-6-prop-1-en-2-ylphthalazin-1-one is sourced from PubChem (CID 89029727), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).