1-[4-[6-chloro-8-fluoro-7-(3-fluoro-5-methyl-2H-indazol-4-yl)quinazolin-4-yl]piperazin-1-yl]prop-2-en-1-one

C23H19ClF2N6O — CID 118010537

IUPAC1-[4-[6-chloro-8-fluoro-7-(3-fluoro-5-methyl-2H-indazol-4-yl)quinazolin-4-yl]piperazin-1-yl]prop-2-en-1-one
SMILESC=CC(=O)N1CCN(c2ncnc3c(F)c(-c4c(C)ccc5n[nH]c(F)c45)c(Cl)cc23)CC1
InChIInChI=1S/C23H19ClF2N6O/c1-3-16(33)31-6-8-32(9-7-31)23-13-10-14(24)18(20(25)21(13)27-11-28-23)17-12(2)4-5-15-19(17)22(26)30-29-15/h3-5,10-11H,1,6-9H2,2H3,(H,29,30)
InChIKeyNXUYNRCKHSKASC-UHFFFAOYSA-N
MW468.90 g/mol
LogP4.25
Rot. Bonds3

About 1-[4-[6-chloro-8-fluoro-7-(3-fluoro-5-methyl-2H-indazol-4-yl)quinazolin-4-yl]piperazin-1-yl]prop-2-en-1-one

1-[4-[6-chloro-8-fluoro-7-(3-fluoro-5-methyl-2H-indazol-4-yl)quinazolin-4-yl]piperazin-1-yl]prop-2-en-1-one (PubChem CID 118010537) has the molecular formula C23H19ClF2N6O and a molecular weight of 468.90 g/mol. Its IUPAC name is 1-[4-[6-chloro-8-fluoro-7-(3-fluoro-5-methyl-2H-indazol-4-yl)quinazolin-4-yl]piperazin-1-yl]prop-2-en-1-one.

Molecular Properties

Compound Name1-[4-[6-chloro-8-fluoro-7-(3-fluoro-5-methyl-2H-indazol-4-yl)quinazolin-4-yl]piperazin-1-yl]prop-2-en-1-one
PubChem CID118010537
Molecular FormulaC23H19ClF2N6O
Molecular Weight468.90 g/mol
Exact Mass468.13
IUPAC Name1-[4-[6-chloro-8-fluoro-7-(3-fluoro-5-methyl-2H-indazol-4-yl)quinazolin-4-yl]piperazin-1-yl]prop-2-en-1-one
SMILESC=CC(=O)N1CCN(c2ncnc3c(F)c(-c4c(C)ccc5n[nH]c(F)c45)c(Cl)cc23)CC1
InChIInChI=1S/C23H19ClF2N6O/c1-3-16(33)31-6-8-32(9-7-31)23-13-10-14(24)18(20(25)21(13)27-11-28-23)17-12(2)4-5-15-19(17)22(26)30-29-15/h3-5,10-11H,1,6-9H2,2H3,(H,29,30)
InChIKeyNXUYNRCKHSKASC-UHFFFAOYSA-N
XLogP4.25
TPSA78.01 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500468.90
LogP ≤ 54.25
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-[6-chloro-8-fluoro-7-(3-fluoro-5-methyl-2H-indazol-4-yl)quinazolin-4-yl]piperazin-1-yl]prop-2-en-1-one?
The IUPAC name of 1-[4-[6-chloro-8-fluoro-7-(3-fluoro-5-methyl-2H-indazol-4-yl)quinazolin-4-yl]piperazin-1-yl]prop-2-en-1-one (CID 118010537) is 1-[4-[6-chloro-8-fluoro-7-(3-fluoro-5-methyl-2H-indazol-4-yl)quinazolin-4-yl]piperazin-1-yl]prop-2-en-1-one.
What is the SMILES notation for 1-[4-[6-chloro-8-fluoro-7-(3-fluoro-5-methyl-2H-indazol-4-yl)quinazolin-4-yl]piperazin-1-yl]prop-2-en-1-one?
The canonical SMILES for 1-[4-[6-chloro-8-fluoro-7-(3-fluoro-5-methyl-2H-indazol-4-yl)quinazolin-4-yl]piperazin-1-yl]prop-2-en-1-one is C=CC(=O)N1CCN(c2ncnc3c(F)c(-c4c(C)ccc5n[nH]c(F)c45)c(Cl)cc23)CC1.
What is the InChIKey of 1-[4-[6-chloro-8-fluoro-7-(3-fluoro-5-methyl-2H-indazol-4-yl)quinazolin-4-yl]piperazin-1-yl]prop-2-en-1-one?
The InChIKey is NXUYNRCKHSKASC-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H19ClF2N6O/c1-3-16(33)31-6-8-32(9-7-31)23-13-10-14(24)18(20(25)21(13)27-11-28-23)17-12(2)4-5-15-19(17)22(26)30-29-15/h3-5,10-11H,1,6-9H2,2H3,(H,29,30).
What are the key properties of 1-[4-[6-chloro-8-fluoro-7-(3-fluoro-5-methyl-2H-indazol-4-yl)quinazolin-4-yl]piperazin-1-yl]prop-2-en-1-one?
1-[4-[6-chloro-8-fluoro-7-(3-fluoro-5-methyl-2H-indazol-4-yl)quinazolin-4-yl]piperazin-1-yl]prop-2-en-1-one has a molecular weight of 468.90 g/mol, XLogP of 4.25, 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-(3-fluoro-5-methyl-2H-indazol-4-yl)quinazolin-4-yl]piperazin-1-yl]prop-2-en-1-one is sourced from PubChem (CID 118010537), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).