5-chloro-3-fluoro-2-[4-[[(3R)-1-methylpiperidin-3-yl]amino]-5,6,7,8-tetrahydrophthalazin-1-yl]phenol

C20H24ClFN4O — CID 167137815

IUPAC5-chloro-3-fluoro-2-[4-[[(3R)-1-methylpiperidin-3-yl]amino]-5,6,7,8-tetrahydrophthalazin-1-yl]phenol
SMILESCN1CCC[C@@H](Nc2nnc(-c3c(O)cc(Cl)cc3F)c3c2CCCC3)C1
InChIInChI=1S/C20H24ClFN4O/c1-26-8-4-5-13(11-26)23-20-15-7-3-2-6-14(15)19(24-25-20)18-16(22)9-12(21)10-17(18)27/h9-10,13,27H,2-8,11H2,1H3,(H,23,25)/t13-/m1/s1
InChIKeyYNYXTIXFIWBTPR-CYBMUJFWSA-N
MW390.89 g/mol
LogP4.03
Rot. Bonds3

About 5-chloro-3-fluoro-2-[4-[[(3R)-1-methylpiperidin-3-yl]amino]-5,6,7,8-tetrahydrophthalazin-1-yl]phenol

5-chloro-3-fluoro-2-[4-[[(3R)-1-methylpiperidin-3-yl]amino]-5,6,7,8-tetrahydrophthalazin-1-yl]phenol (PubChem CID 167137815) has the molecular formula C20H24ClFN4O and a molecular weight of 390.89 g/mol. Its IUPAC name is 5-chloro-3-fluoro-2-[4-[[(3R)-1-methylpiperidin-3-yl]amino]-5,6,7,8-tetrahydrophthalazin-1-yl]phenol.

Molecular Properties

Compound Name5-chloro-3-fluoro-2-[4-[[(3R)-1-methylpiperidin-3-yl]amino]-5,6,7,8-tetrahydrophthalazin-1-yl]phenol
PubChem CID167137815
Molecular FormulaC20H24ClFN4O
Molecular Weight390.89 g/mol
Exact Mass390.16
IUPAC Name5-chloro-3-fluoro-2-[4-[[(3R)-1-methylpiperidin-3-yl]amino]-5,6,7,8-tetrahydrophthalazin-1-yl]phenol
SMILESCN1CCC[C@@H](Nc2nnc(-c3c(O)cc(Cl)cc3F)c3c2CCCC3)C1
InChIInChI=1S/C20H24ClFN4O/c1-26-8-4-5-13(11-26)23-20-15-7-3-2-6-14(15)19(24-25-20)18-16(22)9-12(21)10-17(18)27/h9-10,13,27H,2-8,11H2,1H3,(H,23,25)/t13-/m1/s1
InChIKeyYNYXTIXFIWBTPR-CYBMUJFWSA-N
XLogP4.03
TPSA61.28 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500390.89
LogP ≤ 54.03
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 5-chloro-3-fluoro-2-[4-[[(3R)-1-methylpiperidin-3-yl]amino]-5,6,7,8-tetrahydrophthalazin-1-yl]phenol?
The IUPAC name of 5-chloro-3-fluoro-2-[4-[[(3R)-1-methylpiperidin-3-yl]amino]-5,6,7,8-tetrahydrophthalazin-1-yl]phenol (CID 167137815) is 5-chloro-3-fluoro-2-[4-[[(3R)-1-methylpiperidin-3-yl]amino]-5,6,7,8-tetrahydrophthalazin-1-yl]phenol.
What is the SMILES notation for 5-chloro-3-fluoro-2-[4-[[(3R)-1-methylpiperidin-3-yl]amino]-5,6,7,8-tetrahydrophthalazin-1-yl]phenol?
The canonical SMILES for 5-chloro-3-fluoro-2-[4-[[(3R)-1-methylpiperidin-3-yl]amino]-5,6,7,8-tetrahydrophthalazin-1-yl]phenol is CN1CCC[C@@H](Nc2nnc(-c3c(O)cc(Cl)cc3F)c3c2CCCC3)C1.
What is the InChIKey of 5-chloro-3-fluoro-2-[4-[[(3R)-1-methylpiperidin-3-yl]amino]-5,6,7,8-tetrahydrophthalazin-1-yl]phenol?
The InChIKey is YNYXTIXFIWBTPR-CYBMUJFWSA-N. The full InChI is InChI=1S/C20H24ClFN4O/c1-26-8-4-5-13(11-26)23-20-15-7-3-2-6-14(15)19(24-25-20)18-16(22)9-12(21)10-17(18)27/h9-10,13,27H,2-8,11H2,1H3,(H,23,25)/t13-/m1/s1.
What are the key properties of 5-chloro-3-fluoro-2-[4-[[(3R)-1-methylpiperidin-3-yl]amino]-5,6,7,8-tetrahydrophthalazin-1-yl]phenol?
5-chloro-3-fluoro-2-[4-[[(3R)-1-methylpiperidin-3-yl]amino]-5,6,7,8-tetrahydrophthalazin-1-yl]phenol has a molecular weight of 390.89 g/mol, XLogP of 4.03, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-chloro-3-fluoro-2-[4-[[(3R)-1-methylpiperidin-3-yl]amino]-5,6,7,8-tetrahydrophthalazin-1-yl]phenol is sourced from PubChem (CID 167137815), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).