3-(2-chloroethynyl)-2-fluoro-6-[4-[(3-methoxy-3-methylcyclobutyl)amino]-5,6,7,8-tetrahydrophthalazin-1-yl]phenol

C22H23ClFN3O2 — CID 170027275

IUPAC3-(2-chloroethynyl)-2-fluoro-6-[4-[(3-methoxy-3-methylcyclobutyl)amino]-5,6,7,8-tetrahydrophthalazin-1-yl]phenol
SMILESCOC1(C)CC(Nc2nnc(-c3ccc(C#CCl)c(F)c3O)c3c2CCCC3)C1
InChIInChI=1S/C22H23ClFN3O2/c1-22(29-2)11-14(12-22)25-21-16-6-4-3-5-15(16)19(26-27-21)17-8-7-13(9-10-23)18(24)20(17)28/h7-8,14,28H,3-6,11-12H2,1-2H3,(H,25,27)
InChIKeyYMAXHUJKYXAJMS-UHFFFAOYSA-N
MW415.90 g/mol
LogP4.39
Rot. Bonds4

About 3-(2-chloroethynyl)-2-fluoro-6-[4-[(3-methoxy-3-methylcyclobutyl)amino]-5,6,7,8-tetrahydrophthalazin-1-yl]phenol

3-(2-chloroethynyl)-2-fluoro-6-[4-[(3-methoxy-3-methylcyclobutyl)amino]-5,6,7,8-tetrahydrophthalazin-1-yl]phenol (PubChem CID 170027275) has the molecular formula C22H23ClFN3O2 and a molecular weight of 415.90 g/mol. Its IUPAC name is 3-(2-chloroethynyl)-2-fluoro-6-[4-[(3-methoxy-3-methylcyclobutyl)amino]-5,6,7,8-tetrahydrophthalazin-1-yl]phenol.

Molecular Properties

Compound Name3-(2-chloroethynyl)-2-fluoro-6-[4-[(3-methoxy-3-methylcyclobutyl)amino]-5,6,7,8-tetrahydrophthalazin-1-yl]phenol
PubChem CID170027275
Molecular FormulaC22H23ClFN3O2
Molecular Weight415.90 g/mol
Exact Mass415.15
IUPAC Name3-(2-chloroethynyl)-2-fluoro-6-[4-[(3-methoxy-3-methylcyclobutyl)amino]-5,6,7,8-tetrahydrophthalazin-1-yl]phenol
SMILESCOC1(C)CC(Nc2nnc(-c3ccc(C#CCl)c(F)c3O)c3c2CCCC3)C1
InChIInChI=1S/C22H23ClFN3O2/c1-22(29-2)11-14(12-22)25-21-16-6-4-3-5-15(16)19(26-27-21)17-8-7-13(9-10-23)18(24)20(17)28/h7-8,14,28H,3-6,11-12H2,1-2H3,(H,25,27)
InChIKeyYMAXHUJKYXAJMS-UHFFFAOYSA-N
XLogP4.39
TPSA67.27 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500415.90
LogP ≤ 54.39
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-(2-chloroethynyl)-2-fluoro-6-[4-[(3-methoxy-3-methylcyclobutyl)amino]-5,6,7,8-tetrahydrophthalazin-1-yl]phenol?
The IUPAC name of 3-(2-chloroethynyl)-2-fluoro-6-[4-[(3-methoxy-3-methylcyclobutyl)amino]-5,6,7,8-tetrahydrophthalazin-1-yl]phenol (CID 170027275) is 3-(2-chloroethynyl)-2-fluoro-6-[4-[(3-methoxy-3-methylcyclobutyl)amino]-5,6,7,8-tetrahydrophthalazin-1-yl]phenol.
What is the SMILES notation for 3-(2-chloroethynyl)-2-fluoro-6-[4-[(3-methoxy-3-methylcyclobutyl)amino]-5,6,7,8-tetrahydrophthalazin-1-yl]phenol?
The canonical SMILES for 3-(2-chloroethynyl)-2-fluoro-6-[4-[(3-methoxy-3-methylcyclobutyl)amino]-5,6,7,8-tetrahydrophthalazin-1-yl]phenol is COC1(C)CC(Nc2nnc(-c3ccc(C#CCl)c(F)c3O)c3c2CCCC3)C1.
What is the InChIKey of 3-(2-chloroethynyl)-2-fluoro-6-[4-[(3-methoxy-3-methylcyclobutyl)amino]-5,6,7,8-tetrahydrophthalazin-1-yl]phenol?
The InChIKey is YMAXHUJKYXAJMS-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H23ClFN3O2/c1-22(29-2)11-14(12-22)25-21-16-6-4-3-5-15(16)19(26-27-21)17-8-7-13(9-10-23)18(24)20(17)28/h7-8,14,28H,3-6,11-12H2,1-2H3,(H,25,27).
What are the key properties of 3-(2-chloroethynyl)-2-fluoro-6-[4-[(3-methoxy-3-methylcyclobutyl)amino]-5,6,7,8-tetrahydrophthalazin-1-yl]phenol?
3-(2-chloroethynyl)-2-fluoro-6-[4-[(3-methoxy-3-methylcyclobutyl)amino]-5,6,7,8-tetrahydrophthalazin-1-yl]phenol has a molecular weight of 415.90 g/mol, XLogP of 4.39, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-chloroethynyl)-2-fluoro-6-[4-[(3-methoxy-3-methylcyclobutyl)amino]-5,6,7,8-tetrahydrophthalazin-1-yl]phenol is sourced from PubChem (CID 170027275), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).