1-[4-[6-chloro-8-fluoro-7-(5-methyl-1H-indazol-4-yl)quinazolin-4-yl]piperazin-1-yl]propan-1-one

C23H22ClFN6O — CID 130377679

IUPAC1-[4-[6-chloro-8-fluoro-7-(5-methyl-1H-indazol-4-yl)quinazolin-4-yl]piperazin-1-yl]propan-1-one
SMILESCCC(=O)N1CCN(c2ncnc3c(F)c(-c4c(C)ccc5[nH]ncc45)c(Cl)cc23)CC1
InChIInChI=1S/C23H22ClFN6O/c1-3-18(32)30-6-8-31(9-7-30)23-14-10-16(24)20(21(25)22(14)26-12-27-23)19-13(2)4-5-17-15(19)11-28-29-17/h4-5,10-12H,3,6-9H2,1-2H3,(H,28,29)
InChIKeyBNGJOZTWYUJUMW-UHFFFAOYSA-N
MW452.92 g/mol
LogP4.33
Rot. Bonds3

About 1-[4-[6-chloro-8-fluoro-7-(5-methyl-1H-indazol-4-yl)quinazolin-4-yl]piperazin-1-yl]propan-1-one

1-[4-[6-chloro-8-fluoro-7-(5-methyl-1H-indazol-4-yl)quinazolin-4-yl]piperazin-1-yl]propan-1-one (PubChem CID 130377679) has the molecular formula C23H22ClFN6O and a molecular weight of 452.92 g/mol. Its IUPAC name is 1-[4-[6-chloro-8-fluoro-7-(5-methyl-1H-indazol-4-yl)quinazolin-4-yl]piperazin-1-yl]propan-1-one.

Molecular Properties

Compound Name1-[4-[6-chloro-8-fluoro-7-(5-methyl-1H-indazol-4-yl)quinazolin-4-yl]piperazin-1-yl]propan-1-one
PubChem CID130377679
Molecular FormulaC23H22ClFN6O
Molecular Weight452.92 g/mol
Exact Mass452.15
IUPAC Name1-[4-[6-chloro-8-fluoro-7-(5-methyl-1H-indazol-4-yl)quinazolin-4-yl]piperazin-1-yl]propan-1-one
SMILESCCC(=O)N1CCN(c2ncnc3c(F)c(-c4c(C)ccc5[nH]ncc45)c(Cl)cc23)CC1
InChIInChI=1S/C23H22ClFN6O/c1-3-18(32)30-6-8-31(9-7-30)23-14-10-16(24)20(21(25)22(14)26-12-27-23)19-13(2)4-5-17-15(19)11-28-29-17/h4-5,10-12H,3,6-9H2,1-2H3,(H,28,29)
InChIKeyBNGJOZTWYUJUMW-UHFFFAOYSA-N
XLogP4.33
TPSA78.01 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500452.92
LogP ≤ 54.33
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-[4-[6-chloro-8-fluoro-7-(5-methyl-1H-indazol-4-yl)quinazolin-4-yl]piperazin-1-yl]propan-1-one?
The IUPAC name of 1-[4-[6-chloro-8-fluoro-7-(5-methyl-1H-indazol-4-yl)quinazolin-4-yl]piperazin-1-yl]propan-1-one (CID 130377679) is 1-[4-[6-chloro-8-fluoro-7-(5-methyl-1H-indazol-4-yl)quinazolin-4-yl]piperazin-1-yl]propan-1-one.
What is the SMILES notation for 1-[4-[6-chloro-8-fluoro-7-(5-methyl-1H-indazol-4-yl)quinazolin-4-yl]piperazin-1-yl]propan-1-one?
The canonical SMILES for 1-[4-[6-chloro-8-fluoro-7-(5-methyl-1H-indazol-4-yl)quinazolin-4-yl]piperazin-1-yl]propan-1-one is CCC(=O)N1CCN(c2ncnc3c(F)c(-c4c(C)ccc5[nH]ncc45)c(Cl)cc23)CC1.
What is the InChIKey of 1-[4-[6-chloro-8-fluoro-7-(5-methyl-1H-indazol-4-yl)quinazolin-4-yl]piperazin-1-yl]propan-1-one?
The InChIKey is BNGJOZTWYUJUMW-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H22ClFN6O/c1-3-18(32)30-6-8-31(9-7-30)23-14-10-16(24)20(21(25)22(14)26-12-27-23)19-13(2)4-5-17-15(19)11-28-29-17/h4-5,10-12H,3,6-9H2,1-2H3,(H,28,29).
What are the key properties of 1-[4-[6-chloro-8-fluoro-7-(5-methyl-1H-indazol-4-yl)quinazolin-4-yl]piperazin-1-yl]propan-1-one?
1-[4-[6-chloro-8-fluoro-7-(5-methyl-1H-indazol-4-yl)quinazolin-4-yl]piperazin-1-yl]propan-1-one has a molecular weight of 452.92 g/mol, XLogP of 4.33, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[6-chloro-8-fluoro-7-(5-methyl-1H-indazol-4-yl)quinazolin-4-yl]piperazin-1-yl]propan-1-one is sourced from PubChem (CID 130377679), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).