1-[4-[7-(3-amino-7-fluoroisoquinolin-1-yl)-6-chloroquinazolin-4-yl]piperazin-1-yl]prop-2-en-1-one

C24H20ClFN6O — CID 146625115

IUPAC1-[4-[7-(3-amino-7-fluoroisoquinolin-1-yl)-6-chloroquinazolin-4-yl]piperazin-1-yl]prop-2-en-1-one
SMILESC=CC(=O)N1CCN(c2ncnc3cc(-c4nc(N)cc5ccc(F)cc45)c(Cl)cc23)CC1
InChIInChI=1S/C24H20ClFN6O/c1-2-22(33)31-5-7-32(8-6-31)24-18-11-19(25)17(12-20(18)28-13-29-24)23-16-10-15(26)4-3-14(16)9-21(27)30-23/h2-4,9-13H,1,5-8H2,(H2,27,30)
InChIKeyIHHZXOPOPROTSE-UHFFFAOYSA-N
MW462.92 g/mol
LogP4.05
Rot. Bonds3

About 1-[4-[7-(3-amino-7-fluoroisoquinolin-1-yl)-6-chloroquinazolin-4-yl]piperazin-1-yl]prop-2-en-1-one

1-[4-[7-(3-amino-7-fluoroisoquinolin-1-yl)-6-chloroquinazolin-4-yl]piperazin-1-yl]prop-2-en-1-one (PubChem CID 146625115) has the molecular formula C24H20ClFN6O and a molecular weight of 462.92 g/mol. Its IUPAC name is 1-[4-[7-(3-amino-7-fluoroisoquinolin-1-yl)-6-chloroquinazolin-4-yl]piperazin-1-yl]prop-2-en-1-one.

Molecular Properties

Compound Name1-[4-[7-(3-amino-7-fluoroisoquinolin-1-yl)-6-chloroquinazolin-4-yl]piperazin-1-yl]prop-2-en-1-one
PubChem CID146625115
Molecular FormulaC24H20ClFN6O
Molecular Weight462.92 g/mol
Exact Mass462.14
IUPAC Name1-[4-[7-(3-amino-7-fluoroisoquinolin-1-yl)-6-chloroquinazolin-4-yl]piperazin-1-yl]prop-2-en-1-one
SMILESC=CC(=O)N1CCN(c2ncnc3cc(-c4nc(N)cc5ccc(F)cc45)c(Cl)cc23)CC1
InChIInChI=1S/C24H20ClFN6O/c1-2-22(33)31-5-7-32(8-6-31)24-18-11-19(25)17(12-20(18)28-13-29-24)23-16-10-15(26)4-3-14(16)9-21(27)30-23/h2-4,9-13H,1,5-8H2,(H2,27,30)
InChIKeyIHHZXOPOPROTSE-UHFFFAOYSA-N
XLogP4.05
TPSA88.24 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500462.92
LogP ≤ 54.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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-[7-(3-amino-7-fluoroisoquinolin-1-yl)-6-chloroquinazolin-4-yl]piperazin-1-yl]prop-2-en-1-one?
The IUPAC name of 1-[4-[7-(3-amino-7-fluoroisoquinolin-1-yl)-6-chloroquinazolin-4-yl]piperazin-1-yl]prop-2-en-1-one (CID 146625115) is 1-[4-[7-(3-amino-7-fluoroisoquinolin-1-yl)-6-chloroquinazolin-4-yl]piperazin-1-yl]prop-2-en-1-one.
What is the SMILES notation for 1-[4-[7-(3-amino-7-fluoroisoquinolin-1-yl)-6-chloroquinazolin-4-yl]piperazin-1-yl]prop-2-en-1-one?
The canonical SMILES for 1-[4-[7-(3-amino-7-fluoroisoquinolin-1-yl)-6-chloroquinazolin-4-yl]piperazin-1-yl]prop-2-en-1-one is C=CC(=O)N1CCN(c2ncnc3cc(-c4nc(N)cc5ccc(F)cc45)c(Cl)cc23)CC1.
What is the InChIKey of 1-[4-[7-(3-amino-7-fluoroisoquinolin-1-yl)-6-chloroquinazolin-4-yl]piperazin-1-yl]prop-2-en-1-one?
The InChIKey is IHHZXOPOPROTSE-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H20ClFN6O/c1-2-22(33)31-5-7-32(8-6-31)24-18-11-19(25)17(12-20(18)28-13-29-24)23-16-10-15(26)4-3-14(16)9-21(27)30-23/h2-4,9-13H,1,5-8H2,(H2,27,30).
What are the key properties of 1-[4-[7-(3-amino-7-fluoroisoquinolin-1-yl)-6-chloroquinazolin-4-yl]piperazin-1-yl]prop-2-en-1-one?
1-[4-[7-(3-amino-7-fluoroisoquinolin-1-yl)-6-chloroquinazolin-4-yl]piperazin-1-yl]prop-2-en-1-one has a molecular weight of 462.92 g/mol, XLogP of 4.05, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[7-(3-amino-7-fluoroisoquinolin-1-yl)-6-chloroquinazolin-4-yl]piperazin-1-yl]prop-2-en-1-one is sourced from PubChem (CID 146625115), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).