6-tert-butyl-8-fluoro-2-[3-(hydroxymethyl)-4-[1-methyl-5-[[5-(morpholine-4-carbonyl)-2-pyridinyl]amino]-6-oxo-3-pyridinyl]-2-pyridinyl]phthalazin-1-one

C34H34FN7O5 — CID 71257880

IUPAC6-tert-butyl-8-fluoro-2-[3-(hydroxymethyl)-4-[1-methyl-5-[[5-(morpholine-4-carbonyl)-2-pyridinyl]amino]-6-oxo-3-pyridinyl]-2-pyridinyl]phthalazin-1-one
SMILESCn1cc(-c2ccnc(-n3ncc4cc(C(C)(C)C)cc(F)c4c3=O)c2CO)cc(Nc2ccc(C(=O)N3CCOCC3)cn2)c1=O
InChIInChI=1S/C34H34FN7O5/c1-34(2,3)23-13-21-17-38-42(33(46)29(21)26(35)15-23)30-25(19-43)24(7-8-36-30)22-14-27(32(45)40(4)18-22)39-28-6-5-20(16-37-28)31(44)41-9-11-47-12-10-41/h5-8,13-18,43H,9-12,19H2,1-4H3,(H,37,39)
InChIKeyKBBVEXGIBHSSMI-UHFFFAOYSA-N
MW639.69 g/mol
LogP3.69
Rot. Bonds6

About 6-tert-butyl-8-fluoro-2-[3-(hydroxymethyl)-4-[1-methyl-5-[[5-(morpholine-4-carbonyl)-2-pyridinyl]amino]-6-oxo-3-pyridinyl]-2-pyridinyl]phthalazin-1-one

6-tert-butyl-8-fluoro-2-[3-(hydroxymethyl)-4-[1-methyl-5-[[5-(morpholine-4-carbonyl)-2-pyridinyl]amino]-6-oxo-3-pyridinyl]-2-pyridinyl]phthalazin-1-one (PubChem CID 71257880) has the molecular formula C34H34FN7O5 and a molecular weight of 639.69 g/mol. Its IUPAC name is 6-tert-butyl-8-fluoro-2-[3-(hydroxymethyl)-4-[1-methyl-5-[[5-(morpholine-4-carbonyl)-2-pyridinyl]amino]-6-oxo-3-pyridinyl]-2-pyridinyl]phthalazin-1-one.

Molecular Properties

Compound Name6-tert-butyl-8-fluoro-2-[3-(hydroxymethyl)-4-[1-methyl-5-[[5-(morpholine-4-carbonyl)-2-pyridinyl]amino]-6-oxo-3-pyridinyl]-2-pyridinyl]phthalazin-1-one
PubChem CID71257880
Molecular FormulaC34H34FN7O5
Molecular Weight639.69 g/mol
Exact Mass639.26
IUPAC Name6-tert-butyl-8-fluoro-2-[3-(hydroxymethyl)-4-[1-methyl-5-[[5-(morpholine-4-carbonyl)-2-pyridinyl]amino]-6-oxo-3-pyridinyl]-2-pyridinyl]phthalazin-1-one
SMILESCn1cc(-c2ccnc(-n3ncc4cc(C(C)(C)C)cc(F)c4c3=O)c2CO)cc(Nc2ccc(C(=O)N3CCOCC3)cn2)c1=O
InChIInChI=1S/C34H34FN7O5/c1-34(2,3)23-13-21-17-38-42(33(46)29(21)26(35)15-23)30-25(19-43)24(7-8-36-30)22-14-27(32(45)40(4)18-22)39-28-6-5-20(16-37-28)31(44)41-9-11-47-12-10-41/h5-8,13-18,43H,9-12,19H2,1-4H3,(H,37,39)
InChIKeyKBBVEXGIBHSSMI-UHFFFAOYSA-N
XLogP3.69
TPSA144.47 Ų
H-Bond Donors2
H-Bond Acceptors11
Rotatable Bonds6
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500639.69
LogP ≤ 53.69
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1011

Analyze 6-tert-butyl-8-fluoro-2-[3-(hydroxymethyl)-4-[1-methyl-5-[[5-(morpholine-4-carbonyl)-2-pyridinyl]amino]-6-oxo-3-pyridinyl]-2-pyridinyl]phthalazin-1-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of 6-tert-butyl-8-fluoro-2-[3-(hydroxymethyl)-4-[1-methyl-5-[[5-(morpholine-4-carbonyl)-2-pyridinyl]amino]-6-oxo-3-pyridinyl]-2-pyridinyl]phthalazin-1-one?
The IUPAC name of 6-tert-butyl-8-fluoro-2-[3-(hydroxymethyl)-4-[1-methyl-5-[[5-(morpholine-4-carbonyl)-2-pyridinyl]amino]-6-oxo-3-pyridinyl]-2-pyridinyl]phthalazin-1-one (CID 71257880) is 6-tert-butyl-8-fluoro-2-[3-(hydroxymethyl)-4-[1-methyl-5-[[5-(morpholine-4-carbonyl)-2-pyridinyl]amino]-6-oxo-3-pyridinyl]-2-pyridinyl]phthalazin-1-one.
What is the SMILES notation for 6-tert-butyl-8-fluoro-2-[3-(hydroxymethyl)-4-[1-methyl-5-[[5-(morpholine-4-carbonyl)-2-pyridinyl]amino]-6-oxo-3-pyridinyl]-2-pyridinyl]phthalazin-1-one?
The canonical SMILES for 6-tert-butyl-8-fluoro-2-[3-(hydroxymethyl)-4-[1-methyl-5-[[5-(morpholine-4-carbonyl)-2-pyridinyl]amino]-6-oxo-3-pyridinyl]-2-pyridinyl]phthalazin-1-one is Cn1cc(-c2ccnc(-n3ncc4cc(C(C)(C)C)cc(F)c4c3=O)c2CO)cc(Nc2ccc(C(=O)N3CCOCC3)cn2)c1=O.
What is the InChIKey of 6-tert-butyl-8-fluoro-2-[3-(hydroxymethyl)-4-[1-methyl-5-[[5-(morpholine-4-carbonyl)-2-pyridinyl]amino]-6-oxo-3-pyridinyl]-2-pyridinyl]phthalazin-1-one?
The InChIKey is KBBVEXGIBHSSMI-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H34FN7O5/c1-34(2,3)23-13-21-17-38-42(33(46)29(21)26(35)15-23)30-25(19-43)24(7-8-36-30)22-14-27(32(45)40(4)18-22)39-28-6-5-20(16-37-28)31(44)41-9-11-47-12-10-41/h5-8,13-18,43H,9-12,19H2,1-4H3,(H,37,39).
What are the key properties of 6-tert-butyl-8-fluoro-2-[3-(hydroxymethyl)-4-[1-methyl-5-[[5-(morpholine-4-carbonyl)-2-pyridinyl]amino]-6-oxo-3-pyridinyl]-2-pyridinyl]phthalazin-1-one?
6-tert-butyl-8-fluoro-2-[3-(hydroxymethyl)-4-[1-methyl-5-[[5-(morpholine-4-carbonyl)-2-pyridinyl]amino]-6-oxo-3-pyridinyl]-2-pyridinyl]phthalazin-1-one has a molecular weight of 639.69 g/mol, XLogP of 3.69, 6 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 6-tert-butyl-8-fluoro-2-[3-(hydroxymethyl)-4-[1-methyl-5-[[5-(morpholine-4-carbonyl)-2-pyridinyl]amino]-6-oxo-3-pyridinyl]-2-pyridinyl]phthalazin-1-one is sourced from PubChem (CID 71257880), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).