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

C24H22ClFN6O — CID 122602120

IUPAC1-[(3S)-4-[6-chloro-8-fluoro-7-(5-methyl-1H-indazol-4-yl)quinazolin-4-yl]-3-methylpiperazin-1-yl]prop-2-en-1-one
SMILESC=CC(=O)N1CCN(c2ncnc3c(F)c(-c4c(C)ccc5[nH]ncc45)c(Cl)cc23)[C@@H](C)C1
InChIInChI=1S/C24H22ClFN6O/c1-4-19(33)31-7-8-32(14(3)11-31)24-15-9-17(25)21(22(26)23(15)27-12-28-24)20-13(2)5-6-18-16(20)10-29-30-18/h4-6,9-10,12,14H,1,7-8,11H2,2-3H3,(H,29,30)/t14-/m0/s1
InChIKeyQZRNVKXROOUGSD-AWEZNQCLSA-N
MW464.93 g/mol
LogP4.50
Rot. Bonds3

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

1-[(3S)-4-[6-chloro-8-fluoro-7-(5-methyl-1H-indazol-4-yl)quinazolin-4-yl]-3-methylpiperazin-1-yl]prop-2-en-1-one (PubChem CID 122602120) has the molecular formula C24H22ClFN6O and a molecular weight of 464.93 g/mol. Its IUPAC name is 1-[(3S)-4-[6-chloro-8-fluoro-7-(5-methyl-1H-indazol-4-yl)quinazolin-4-yl]-3-methylpiperazin-1-yl]prop-2-en-1-one.

Molecular Properties

Compound Name1-[(3S)-4-[6-chloro-8-fluoro-7-(5-methyl-1H-indazol-4-yl)quinazolin-4-yl]-3-methylpiperazin-1-yl]prop-2-en-1-one
PubChem CID122602120
Molecular FormulaC24H22ClFN6O
Molecular Weight464.93 g/mol
Exact Mass464.15
IUPAC Name1-[(3S)-4-[6-chloro-8-fluoro-7-(5-methyl-1H-indazol-4-yl)quinazolin-4-yl]-3-methylpiperazin-1-yl]prop-2-en-1-one
SMILESC=CC(=O)N1CCN(c2ncnc3c(F)c(-c4c(C)ccc5[nH]ncc45)c(Cl)cc23)[C@@H](C)C1
InChIInChI=1S/C24H22ClFN6O/c1-4-19(33)31-7-8-32(14(3)11-31)24-15-9-17(25)21(22(26)23(15)27-12-28-24)20-13(2)5-6-18-16(20)10-29-30-18/h4-6,9-10,12,14H,1,7-8,11H2,2-3H3,(H,29,30)/t14-/m0/s1
InChIKeyQZRNVKXROOUGSD-AWEZNQCLSA-N
XLogP4.50
TPSA78.01 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500464.93
LogP ≤ 54.50
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-[(3S)-4-[6-chloro-8-fluoro-7-(5-methyl-1H-indazol-4-yl)quinazolin-4-yl]-3-methylpiperazin-1-yl]prop-2-en-1-one?
The IUPAC name of 1-[(3S)-4-[6-chloro-8-fluoro-7-(5-methyl-1H-indazol-4-yl)quinazolin-4-yl]-3-methylpiperazin-1-yl]prop-2-en-1-one (CID 122602120) is 1-[(3S)-4-[6-chloro-8-fluoro-7-(5-methyl-1H-indazol-4-yl)quinazolin-4-yl]-3-methylpiperazin-1-yl]prop-2-en-1-one.
What is the SMILES notation for 1-[(3S)-4-[6-chloro-8-fluoro-7-(5-methyl-1H-indazol-4-yl)quinazolin-4-yl]-3-methylpiperazin-1-yl]prop-2-en-1-one?
The canonical SMILES for 1-[(3S)-4-[6-chloro-8-fluoro-7-(5-methyl-1H-indazol-4-yl)quinazolin-4-yl]-3-methylpiperazin-1-yl]prop-2-en-1-one is C=CC(=O)N1CCN(c2ncnc3c(F)c(-c4c(C)ccc5[nH]ncc45)c(Cl)cc23)[C@@H](C)C1.
What is the InChIKey of 1-[(3S)-4-[6-chloro-8-fluoro-7-(5-methyl-1H-indazol-4-yl)quinazolin-4-yl]-3-methylpiperazin-1-yl]prop-2-en-1-one?
The InChIKey is QZRNVKXROOUGSD-AWEZNQCLSA-N. The full InChI is InChI=1S/C24H22ClFN6O/c1-4-19(33)31-7-8-32(14(3)11-31)24-15-9-17(25)21(22(26)23(15)27-12-28-24)20-13(2)5-6-18-16(20)10-29-30-18/h4-6,9-10,12,14H,1,7-8,11H2,2-3H3,(H,29,30)/t14-/m0/s1.
What are the key properties of 1-[(3S)-4-[6-chloro-8-fluoro-7-(5-methyl-1H-indazol-4-yl)quinazolin-4-yl]-3-methylpiperazin-1-yl]prop-2-en-1-one?
1-[(3S)-4-[6-chloro-8-fluoro-7-(5-methyl-1H-indazol-4-yl)quinazolin-4-yl]-3-methylpiperazin-1-yl]prop-2-en-1-one has a molecular weight of 464.93 g/mol, XLogP of 4.50, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3S)-4-[6-chloro-8-fluoro-7-(5-methyl-1H-indazol-4-yl)quinazolin-4-yl]-3-methylpiperazin-1-yl]prop-2-en-1-one is sourced from PubChem (CID 122602120), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).