3,5-dimethyl-2-[4-(3-oxabicyclo[3.2.1]octan-8-ylamino)phthalazin-1-yl]phenol

C23H25N3O2 — CID 176862069

IUPAC3,5-dimethyl-2-[4-(3-oxabicyclo[3.2.1]octan-8-ylamino)phthalazin-1-yl]phenol
SMILESCc1cc(C)c(-c2nnc(NC3C4CCC3COC4)c3ccccc23)c(O)c1
InChIInChI=1S/C23H25N3O2/c1-13-9-14(2)20(19(27)10-13)22-17-5-3-4-6-18(17)23(26-25-22)24-21-15-7-8-16(21)12-28-11-15/h3-6,9-10,15-16,21,27H,7-8,11-12H2,1-2H3,(H,24,26)
InChIKeyVKAFIWUHBHKLMC-UHFFFAOYSA-N
MW375.47 g/mol
LogP4.46
Rot. Bonds3

About 3,5-dimethyl-2-[4-(3-oxabicyclo[3.2.1]octan-8-ylamino)phthalazin-1-yl]phenol

3,5-dimethyl-2-[4-(3-oxabicyclo[3.2.1]octan-8-ylamino)phthalazin-1-yl]phenol (PubChem CID 176862069) has the molecular formula C23H25N3O2 and a molecular weight of 375.47 g/mol. Its IUPAC name is 3,5-dimethyl-2-[4-(3-oxabicyclo[3.2.1]octan-8-ylamino)phthalazin-1-yl]phenol.

Molecular Properties

Compound Name3,5-dimethyl-2-[4-(3-oxabicyclo[3.2.1]octan-8-ylamino)phthalazin-1-yl]phenol
PubChem CID176862069
Molecular FormulaC23H25N3O2
Molecular Weight375.47 g/mol
Exact Mass375.19
IUPAC Name3,5-dimethyl-2-[4-(3-oxabicyclo[3.2.1]octan-8-ylamino)phthalazin-1-yl]phenol
SMILESCc1cc(C)c(-c2nnc(NC3C4CCC3COC4)c3ccccc23)c(O)c1
InChIInChI=1S/C23H25N3O2/c1-13-9-14(2)20(19(27)10-13)22-17-5-3-4-6-18(17)23(26-25-22)24-21-15-7-8-16(21)12-28-11-15/h3-6,9-10,15-16,21,27H,7-8,11-12H2,1-2H3,(H,24,26)
InChIKeyVKAFIWUHBHKLMC-UHFFFAOYSA-N
XLogP4.46
TPSA67.27 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500375.47
LogP ≤ 54.46
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3,5-dimethyl-2-[4-(3-oxabicyclo[3.2.1]octan-8-ylamino)phthalazin-1-yl]phenol?
The IUPAC name of 3,5-dimethyl-2-[4-(3-oxabicyclo[3.2.1]octan-8-ylamino)phthalazin-1-yl]phenol (CID 176862069) is 3,5-dimethyl-2-[4-(3-oxabicyclo[3.2.1]octan-8-ylamino)phthalazin-1-yl]phenol.
What is the SMILES notation for 3,5-dimethyl-2-[4-(3-oxabicyclo[3.2.1]octan-8-ylamino)phthalazin-1-yl]phenol?
The canonical SMILES for 3,5-dimethyl-2-[4-(3-oxabicyclo[3.2.1]octan-8-ylamino)phthalazin-1-yl]phenol is Cc1cc(C)c(-c2nnc(NC3C4CCC3COC4)c3ccccc23)c(O)c1.
What is the InChIKey of 3,5-dimethyl-2-[4-(3-oxabicyclo[3.2.1]octan-8-ylamino)phthalazin-1-yl]phenol?
The InChIKey is VKAFIWUHBHKLMC-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H25N3O2/c1-13-9-14(2)20(19(27)10-13)22-17-5-3-4-6-18(17)23(26-25-22)24-21-15-7-8-16(21)12-28-11-15/h3-6,9-10,15-16,21,27H,7-8,11-12H2,1-2H3,(H,24,26).
What are the key properties of 3,5-dimethyl-2-[4-(3-oxabicyclo[3.2.1]octan-8-ylamino)phthalazin-1-yl]phenol?
3,5-dimethyl-2-[4-(3-oxabicyclo[3.2.1]octan-8-ylamino)phthalazin-1-yl]phenol has a molecular weight of 375.47 g/mol, XLogP of 4.46, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3,5-dimethyl-2-[4-(3-oxabicyclo[3.2.1]octan-8-ylamino)phthalazin-1-yl]phenol is sourced from PubChem (CID 176862069), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).