1-[4-[5-chloro-7-fluoro-6-(5-methyl-1H-indazol-4-yl)-1,2-benzoxazol-3-yl]piperazin-1-yl]prop-2-en-1-one

C22H19ClFN5O2 — CID 138489670

IUPAC1-[4-[5-chloro-7-fluoro-6-(5-methyl-1H-indazol-4-yl)-1,2-benzoxazol-3-yl]piperazin-1-yl]prop-2-en-1-one
SMILESC=CC(=O)N1CCN(c2noc3c(F)c(-c4c(C)ccc5[nH]ncc45)c(Cl)cc23)CC1
InChIInChI=1S/C22H19ClFN5O2/c1-3-17(30)28-6-8-29(9-7-28)22-13-10-15(23)19(20(24)21(13)31-27-22)18-12(2)4-5-16-14(18)11-25-26-16/h3-5,10-11H,1,6-9H2,2H3,(H,25,26)
InChIKeyVPWNFMBUXGRVCP-UHFFFAOYSA-N
MW439.88 g/mol
LogP4.31
Rot. Bonds3

About 1-[4-[5-chloro-7-fluoro-6-(5-methyl-1H-indazol-4-yl)-1,2-benzoxazol-3-yl]piperazin-1-yl]prop-2-en-1-one

1-[4-[5-chloro-7-fluoro-6-(5-methyl-1H-indazol-4-yl)-1,2-benzoxazol-3-yl]piperazin-1-yl]prop-2-en-1-one (PubChem CID 138489670) has the molecular formula C22H19ClFN5O2 and a molecular weight of 439.88 g/mol. Its IUPAC name is 1-[4-[5-chloro-7-fluoro-6-(5-methyl-1H-indazol-4-yl)-1,2-benzoxazol-3-yl]piperazin-1-yl]prop-2-en-1-one.

Molecular Properties

Compound Name1-[4-[5-chloro-7-fluoro-6-(5-methyl-1H-indazol-4-yl)-1,2-benzoxazol-3-yl]piperazin-1-yl]prop-2-en-1-one
PubChem CID138489670
Molecular FormulaC22H19ClFN5O2
Molecular Weight439.88 g/mol
Exact Mass439.12
IUPAC Name1-[4-[5-chloro-7-fluoro-6-(5-methyl-1H-indazol-4-yl)-1,2-benzoxazol-3-yl]piperazin-1-yl]prop-2-en-1-one
SMILESC=CC(=O)N1CCN(c2noc3c(F)c(-c4c(C)ccc5[nH]ncc45)c(Cl)cc23)CC1
InChIInChI=1S/C22H19ClFN5O2/c1-3-17(30)28-6-8-29(9-7-28)22-13-10-15(23)19(20(24)21(13)31-27-22)18-12(2)4-5-16-14(18)11-25-26-16/h3-5,10-11H,1,6-9H2,2H3,(H,25,26)
InChIKeyVPWNFMBUXGRVCP-UHFFFAOYSA-N
XLogP4.31
TPSA78.26 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500439.88
LogP ≤ 54.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-[4-[5-chloro-7-fluoro-6-(5-methyl-1H-indazol-4-yl)-1,2-benzoxazol-3-yl]piperazin-1-yl]prop-2-en-1-one?
The IUPAC name of 1-[4-[5-chloro-7-fluoro-6-(5-methyl-1H-indazol-4-yl)-1,2-benzoxazol-3-yl]piperazin-1-yl]prop-2-en-1-one (CID 138489670) is 1-[4-[5-chloro-7-fluoro-6-(5-methyl-1H-indazol-4-yl)-1,2-benzoxazol-3-yl]piperazin-1-yl]prop-2-en-1-one.
What is the SMILES notation for 1-[4-[5-chloro-7-fluoro-6-(5-methyl-1H-indazol-4-yl)-1,2-benzoxazol-3-yl]piperazin-1-yl]prop-2-en-1-one?
The canonical SMILES for 1-[4-[5-chloro-7-fluoro-6-(5-methyl-1H-indazol-4-yl)-1,2-benzoxazol-3-yl]piperazin-1-yl]prop-2-en-1-one is C=CC(=O)N1CCN(c2noc3c(F)c(-c4c(C)ccc5[nH]ncc45)c(Cl)cc23)CC1.
What is the InChIKey of 1-[4-[5-chloro-7-fluoro-6-(5-methyl-1H-indazol-4-yl)-1,2-benzoxazol-3-yl]piperazin-1-yl]prop-2-en-1-one?
The InChIKey is VPWNFMBUXGRVCP-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H19ClFN5O2/c1-3-17(30)28-6-8-29(9-7-28)22-13-10-15(23)19(20(24)21(13)31-27-22)18-12(2)4-5-16-14(18)11-25-26-16/h3-5,10-11H,1,6-9H2,2H3,(H,25,26).
What are the key properties of 1-[4-[5-chloro-7-fluoro-6-(5-methyl-1H-indazol-4-yl)-1,2-benzoxazol-3-yl]piperazin-1-yl]prop-2-en-1-one?
1-[4-[5-chloro-7-fluoro-6-(5-methyl-1H-indazol-4-yl)-1,2-benzoxazol-3-yl]piperazin-1-yl]prop-2-en-1-one has a molecular weight of 439.88 g/mol, XLogP of 4.31, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[5-chloro-7-fluoro-6-(5-methyl-1H-indazol-4-yl)-1,2-benzoxazol-3-yl]piperazin-1-yl]prop-2-en-1-one is sourced from PubChem (CID 138489670), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).