4-chloro-5-[4-[(4-fluoro-2-propan-2-yloxyphenyl)methyl]-3-oxopiperazin-1-yl]-2-(oxan-2-yl)pyridazin-3-one

C23H28ClFN4O4 — CID 138471680

IUPAC4-chloro-5-[4-[(4-fluoro-2-propan-2-yloxyphenyl)methyl]-3-oxopiperazin-1-yl]-2-(oxan-2-yl)pyridazin-3-one
SMILESCC(C)Oc1cc(F)ccc1CN1CCN(c2cnn(C3CCCCO3)c(=O)c2Cl)CC1=O
InChIInChI=1S/C23H28ClFN4O4/c1-15(2)33-19-11-17(25)7-6-16(19)13-28-9-8-27(14-20(28)30)18-12-26-29(23(31)22(18)24)21-5-3-4-10-32-21/h6-7,11-12,15,21H,3-5,8-10,13-14H2,1-2H3
InChIKeyUZYWTUWIBUBLBT-UHFFFAOYSA-N
MW478.95 g/mol
LogP3.37
Rot. Bonds6

About 4-chloro-5-[4-[(4-fluoro-2-propan-2-yloxyphenyl)methyl]-3-oxopiperazin-1-yl]-2-(oxan-2-yl)pyridazin-3-one

4-chloro-5-[4-[(4-fluoro-2-propan-2-yloxyphenyl)methyl]-3-oxopiperazin-1-yl]-2-(oxan-2-yl)pyridazin-3-one (PubChem CID 138471680) has the molecular formula C23H28ClFN4O4 and a molecular weight of 478.95 g/mol. Its IUPAC name is 4-chloro-5-[4-[(4-fluoro-2-propan-2-yloxyphenyl)methyl]-3-oxopiperazin-1-yl]-2-(oxan-2-yl)pyridazin-3-one.

Molecular Properties

Compound Name4-chloro-5-[4-[(4-fluoro-2-propan-2-yloxyphenyl)methyl]-3-oxopiperazin-1-yl]-2-(oxan-2-yl)pyridazin-3-one
PubChem CID138471680
Molecular FormulaC23H28ClFN4O4
Molecular Weight478.95 g/mol
Exact Mass478.18
IUPAC Name4-chloro-5-[4-[(4-fluoro-2-propan-2-yloxyphenyl)methyl]-3-oxopiperazin-1-yl]-2-(oxan-2-yl)pyridazin-3-one
SMILESCC(C)Oc1cc(F)ccc1CN1CCN(c2cnn(C3CCCCO3)c(=O)c2Cl)CC1=O
InChIInChI=1S/C23H28ClFN4O4/c1-15(2)33-19-11-17(25)7-6-16(19)13-28-9-8-27(14-20(28)30)18-12-26-29(23(31)22(18)24)21-5-3-4-10-32-21/h6-7,11-12,15,21H,3-5,8-10,13-14H2,1-2H3
InChIKeyUZYWTUWIBUBLBT-UHFFFAOYSA-N
XLogP3.37
TPSA76.90 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500478.95
LogP ≤ 53.37
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 4-chloro-5-[4-[(4-fluoro-2-propan-2-yloxyphenyl)methyl]-3-oxopiperazin-1-yl]-2-(oxan-2-yl)pyridazin-3-one?
The IUPAC name of 4-chloro-5-[4-[(4-fluoro-2-propan-2-yloxyphenyl)methyl]-3-oxopiperazin-1-yl]-2-(oxan-2-yl)pyridazin-3-one (CID 138471680) is 4-chloro-5-[4-[(4-fluoro-2-propan-2-yloxyphenyl)methyl]-3-oxopiperazin-1-yl]-2-(oxan-2-yl)pyridazin-3-one.
What is the SMILES notation for 4-chloro-5-[4-[(4-fluoro-2-propan-2-yloxyphenyl)methyl]-3-oxopiperazin-1-yl]-2-(oxan-2-yl)pyridazin-3-one?
The canonical SMILES for 4-chloro-5-[4-[(4-fluoro-2-propan-2-yloxyphenyl)methyl]-3-oxopiperazin-1-yl]-2-(oxan-2-yl)pyridazin-3-one is CC(C)Oc1cc(F)ccc1CN1CCN(c2cnn(C3CCCCO3)c(=O)c2Cl)CC1=O.
What is the InChIKey of 4-chloro-5-[4-[(4-fluoro-2-propan-2-yloxyphenyl)methyl]-3-oxopiperazin-1-yl]-2-(oxan-2-yl)pyridazin-3-one?
The InChIKey is UZYWTUWIBUBLBT-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H28ClFN4O4/c1-15(2)33-19-11-17(25)7-6-16(19)13-28-9-8-27(14-20(28)30)18-12-26-29(23(31)22(18)24)21-5-3-4-10-32-21/h6-7,11-12,15,21H,3-5,8-10,13-14H2,1-2H3.
What are the key properties of 4-chloro-5-[4-[(4-fluoro-2-propan-2-yloxyphenyl)methyl]-3-oxopiperazin-1-yl]-2-(oxan-2-yl)pyridazin-3-one?
4-chloro-5-[4-[(4-fluoro-2-propan-2-yloxyphenyl)methyl]-3-oxopiperazin-1-yl]-2-(oxan-2-yl)pyridazin-3-one has a molecular weight of 478.95 g/mol, XLogP of 3.37, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-5-[4-[(4-fluoro-2-propan-2-yloxyphenyl)methyl]-3-oxopiperazin-1-yl]-2-(oxan-2-yl)pyridazin-3-one is sourced from PubChem (CID 138471680), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).