5-[2-fluoro-5-(1-hydroxyethyl)phenyl]-3-methyl-1-(2-methylpropyl)-6-(naphthalen-1-ylmethyl)pyrrolo[3,4-d]pyridazin-4-one

C30H30FN3O2 — CID 122424259

IUPAC5-[2-fluoro-5-(1-hydroxyethyl)phenyl]-3-methyl-1-(2-methylpropyl)-6-(naphthalen-1-ylmethyl)pyrrolo[3,4-d]pyridazin-4-one
SMILESCC(C)Cc1nn(C)c(=O)c2c(-c3cc(C(C)O)ccc3F)n(Cc3cccc4ccccc34)cc12
InChIInChI=1S/C30H30FN3O2/c1-18(2)14-27-25-17-34(16-22-10-7-9-20-8-5-6-11-23(20)22)29(28(25)30(36)33(4)32-27)24-15-21(19(3)35)12-13-26(24)31/h5-13,15,17-19,35H,14,16H2,1-4H3
InChIKeyCZMUCXWTTRTTNP-UHFFFAOYSA-N
MW483.59 g/mol
LogP5.99
Rot. Bonds6

About 5-[2-fluoro-5-(1-hydroxyethyl)phenyl]-3-methyl-1-(2-methylpropyl)-6-(naphthalen-1-ylmethyl)pyrrolo[3,4-d]pyridazin-4-one

5-[2-fluoro-5-(1-hydroxyethyl)phenyl]-3-methyl-1-(2-methylpropyl)-6-(naphthalen-1-ylmethyl)pyrrolo[3,4-d]pyridazin-4-one (PubChem CID 122424259) has the molecular formula C30H30FN3O2 and a molecular weight of 483.59 g/mol. Its IUPAC name is 5-[2-fluoro-5-(1-hydroxyethyl)phenyl]-3-methyl-1-(2-methylpropyl)-6-(naphthalen-1-ylmethyl)pyrrolo[3,4-d]pyridazin-4-one.

Molecular Properties

Compound Name5-[2-fluoro-5-(1-hydroxyethyl)phenyl]-3-methyl-1-(2-methylpropyl)-6-(naphthalen-1-ylmethyl)pyrrolo[3,4-d]pyridazin-4-one
PubChem CID122424259
Molecular FormulaC30H30FN3O2
Molecular Weight483.59 g/mol
Exact Mass483.23
IUPAC Name5-[2-fluoro-5-(1-hydroxyethyl)phenyl]-3-methyl-1-(2-methylpropyl)-6-(naphthalen-1-ylmethyl)pyrrolo[3,4-d]pyridazin-4-one
SMILESCC(C)Cc1nn(C)c(=O)c2c(-c3cc(C(C)O)ccc3F)n(Cc3cccc4ccccc34)cc12
InChIInChI=1S/C30H30FN3O2/c1-18(2)14-27-25-17-34(16-22-10-7-9-20-8-5-6-11-23(20)22)29(28(25)30(36)33(4)32-27)24-15-21(19(3)35)12-13-26(24)31/h5-13,15,17-19,35H,14,16H2,1-4H3
InChIKeyCZMUCXWTTRTTNP-UHFFFAOYSA-N
XLogP5.99
TPSA60.05 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500483.59
LogP ≤ 55.99
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 5-[2-fluoro-5-(1-hydroxyethyl)phenyl]-3-methyl-1-(2-methylpropyl)-6-(naphthalen-1-ylmethyl)pyrrolo[3,4-d]pyridazin-4-one?
The IUPAC name of 5-[2-fluoro-5-(1-hydroxyethyl)phenyl]-3-methyl-1-(2-methylpropyl)-6-(naphthalen-1-ylmethyl)pyrrolo[3,4-d]pyridazin-4-one (CID 122424259) is 5-[2-fluoro-5-(1-hydroxyethyl)phenyl]-3-methyl-1-(2-methylpropyl)-6-(naphthalen-1-ylmethyl)pyrrolo[3,4-d]pyridazin-4-one.
What is the SMILES notation for 5-[2-fluoro-5-(1-hydroxyethyl)phenyl]-3-methyl-1-(2-methylpropyl)-6-(naphthalen-1-ylmethyl)pyrrolo[3,4-d]pyridazin-4-one?
The canonical SMILES for 5-[2-fluoro-5-(1-hydroxyethyl)phenyl]-3-methyl-1-(2-methylpropyl)-6-(naphthalen-1-ylmethyl)pyrrolo[3,4-d]pyridazin-4-one is CC(C)Cc1nn(C)c(=O)c2c(-c3cc(C(C)O)ccc3F)n(Cc3cccc4ccccc34)cc12.
What is the InChIKey of 5-[2-fluoro-5-(1-hydroxyethyl)phenyl]-3-methyl-1-(2-methylpropyl)-6-(naphthalen-1-ylmethyl)pyrrolo[3,4-d]pyridazin-4-one?
The InChIKey is CZMUCXWTTRTTNP-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H30FN3O2/c1-18(2)14-27-25-17-34(16-22-10-7-9-20-8-5-6-11-23(20)22)29(28(25)30(36)33(4)32-27)24-15-21(19(3)35)12-13-26(24)31/h5-13,15,17-19,35H,14,16H2,1-4H3.
What are the key properties of 5-[2-fluoro-5-(1-hydroxyethyl)phenyl]-3-methyl-1-(2-methylpropyl)-6-(naphthalen-1-ylmethyl)pyrrolo[3,4-d]pyridazin-4-one?
5-[2-fluoro-5-(1-hydroxyethyl)phenyl]-3-methyl-1-(2-methylpropyl)-6-(naphthalen-1-ylmethyl)pyrrolo[3,4-d]pyridazin-4-one has a molecular weight of 483.59 g/mol, XLogP of 5.99, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[2-fluoro-5-(1-hydroxyethyl)phenyl]-3-methyl-1-(2-methylpropyl)-6-(naphthalen-1-ylmethyl)pyrrolo[3,4-d]pyridazin-4-one is sourced from PubChem (CID 122424259), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).