[2-[6-chloro-8-fluoro-3-methoxy-4-(4-prop-2-enoylpiperazin-1-yl)quinolin-7-yl]-3-methyl-6-(methylamino)phenyl] formate

C26H26ClFN4O4 — CID 139294811

IUPAC[2-[6-chloro-8-fluoro-3-methoxy-4-(4-prop-2-enoylpiperazin-1-yl)quinolin-7-yl]-3-methyl-6-(methylamino)phenyl] formate
SMILESC=CC(=O)N1CCN(c2c(OC)cnc3c(F)c(-c4c(C)ccc(NC)c4OC=O)c(Cl)cc23)CC1
InChIInChI=1S/C26H26ClFN4O4/c1-5-20(34)31-8-10-32(11-9-31)25-16-12-17(27)22(23(28)24(16)30-13-19(25)35-4)21-15(2)6-7-18(29-3)26(21)36-14-33/h5-7,12-14,29H,1,8-11H2,2-4H3
InChIKeyWQELTXGZPVVRFI-UHFFFAOYSA-N
MW512.97 g/mol
LogP4.42
Rot. Bonds7

About [2-[6-chloro-8-fluoro-3-methoxy-4-(4-prop-2-enoylpiperazin-1-yl)quinolin-7-yl]-3-methyl-6-(methylamino)phenyl] formate

[2-[6-chloro-8-fluoro-3-methoxy-4-(4-prop-2-enoylpiperazin-1-yl)quinolin-7-yl]-3-methyl-6-(methylamino)phenyl] formate (PubChem CID 139294811) has the molecular formula C26H26ClFN4O4 and a molecular weight of 512.97 g/mol. Its IUPAC name is [2-[6-chloro-8-fluoro-3-methoxy-4-(4-prop-2-enoylpiperazin-1-yl)quinolin-7-yl]-3-methyl-6-(methylamino)phenyl] formate.

Molecular Properties

Compound Name[2-[6-chloro-8-fluoro-3-methoxy-4-(4-prop-2-enoylpiperazin-1-yl)quinolin-7-yl]-3-methyl-6-(methylamino)phenyl] formate
PubChem CID139294811
Molecular FormulaC26H26ClFN4O4
Molecular Weight512.97 g/mol
Exact Mass512.16
IUPAC Name[2-[6-chloro-8-fluoro-3-methoxy-4-(4-prop-2-enoylpiperazin-1-yl)quinolin-7-yl]-3-methyl-6-(methylamino)phenyl] formate
SMILESC=CC(=O)N1CCN(c2c(OC)cnc3c(F)c(-c4c(C)ccc(NC)c4OC=O)c(Cl)cc23)CC1
InChIInChI=1S/C26H26ClFN4O4/c1-5-20(34)31-8-10-32(11-9-31)25-16-12-17(27)22(23(28)24(16)30-13-19(25)35-4)21-15(2)6-7-18(29-3)26(21)36-14-33/h5-7,12-14,29H,1,8-11H2,2-4H3
InChIKeyWQELTXGZPVVRFI-UHFFFAOYSA-N
XLogP4.42
TPSA84.00 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500512.97
LogP ≤ 54.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

1-[4-[6-chloro-8-fluoro-7-(2-methoxy-6-methylphenyl)quinazolin-4-yl]piperazin-1-yl]prop-2-en-1-one
CID 118018865
1-[4-[6-chloro-8-fluoro-7-(5-methyl-1H-indazol-4-yl)quinazolin-4-yl]piperazin-1-yl]prop-2-en-1-one
CID 118010646
tert-butyl 4-[6-chloro-7-[2-[formyl(methyl)amino]-6-methyl-3-(methylamino)phenyl]-3-methoxyquinolin-4-yl]piperazine-1-carboxylate
CID 139294817
1-[4-[5-chloro-7-fluoro-6-(2-methoxynaphthalen-1-yl)-2,1-benzothiazol-3-yl]piperazin-1-yl]prop-2-en-1-one
CID 135148903
1-[4-[7-(8-chloro-7-fluoronaphthalen-1-yl)-8-fluoro-3-methoxy-1,6-naphthyridin-4-yl]piperazin-1-yl]prop-2-en-1-one
CID 171752454
1-[4-(4-acetylpiperazin-1-yl)-6-chloro-8-fluoro-7-(2-fluoro-6-hydroxyphenyl)quinolin-3-yl]but-3-en-2-one
CID 149070744
N-[2-[6-chloro-8-fluoro-7-(5-methyl-1H-indazol-4-yl)-4-(4-prop-2-enoylpiperazin-1-yl)quinazolin-2-yl]oxyethyl]acetamide
CID 118019122
1-[4-[5-chloro-3-fluoro-4-(2-fluoro-6-hydroxyphenyl)-1-nitrosoazirino[2,3-b]quinolin-7-yl]piperazin-1-yl]prop-2-en-1-one
CID 155352454
1-[(3R)-4-[6-chloro-8-fluoro-7-(2-fluoro-6-methoxyphenyl)quinazolin-4-yl]-3-methylpiperazin-1-yl]prop-2-en-1-one
CID 122602009
1-[4-[6-chloro-8-fluoro-7-(2-fluoro-6-hydroxyphenyl)quinazolin-4-yl]piperazin-1-yl]prop-2-en-1-one;sulfane
CID 137247534
tert-butyl 4-[6-chloro-8-fluoro-7-(2-methoxy-6-methylphenyl)quinazolin-4-yl]piperazine-1-carboxylate
CID 156527886
1-[4-[6-chloro-8-fluoro-7-(5-methyl-1H-indazol-4-yl)quinazolin-4-yl]-2-(hydroxymethyl)piperazin-1-yl]prop-2-en-1-one
CID 118019074

Frequently Asked Questions

What is the IUPAC name of [2-[6-chloro-8-fluoro-3-methoxy-4-(4-prop-2-enoylpiperazin-1-yl)quinolin-7-yl]-3-methyl-6-(methylamino)phenyl] formate?
The IUPAC name of [2-[6-chloro-8-fluoro-3-methoxy-4-(4-prop-2-enoylpiperazin-1-yl)quinolin-7-yl]-3-methyl-6-(methylamino)phenyl] formate (CID 139294811) is [2-[6-chloro-8-fluoro-3-methoxy-4-(4-prop-2-enoylpiperazin-1-yl)quinolin-7-yl]-3-methyl-6-(methylamino)phenyl] formate.
What is the SMILES notation for [2-[6-chloro-8-fluoro-3-methoxy-4-(4-prop-2-enoylpiperazin-1-yl)quinolin-7-yl]-3-methyl-6-(methylamino)phenyl] formate?
The canonical SMILES for [2-[6-chloro-8-fluoro-3-methoxy-4-(4-prop-2-enoylpiperazin-1-yl)quinolin-7-yl]-3-methyl-6-(methylamino)phenyl] formate is C=CC(=O)N1CCN(c2c(OC)cnc3c(F)c(-c4c(C)ccc(NC)c4OC=O)c(Cl)cc23)CC1.
What is the InChIKey of [2-[6-chloro-8-fluoro-3-methoxy-4-(4-prop-2-enoylpiperazin-1-yl)quinolin-7-yl]-3-methyl-6-(methylamino)phenyl] formate?
The InChIKey is WQELTXGZPVVRFI-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H26ClFN4O4/c1-5-20(34)31-8-10-32(11-9-31)25-16-12-17(27)22(23(28)24(16)30-13-19(25)35-4)21-15(2)6-7-18(29-3)26(21)36-14-33/h5-7,12-14,29H,1,8-11H2,2-4H3.
What are the key properties of [2-[6-chloro-8-fluoro-3-methoxy-4-(4-prop-2-enoylpiperazin-1-yl)quinolin-7-yl]-3-methyl-6-(methylamino)phenyl] formate?
[2-[6-chloro-8-fluoro-3-methoxy-4-(4-prop-2-enoylpiperazin-1-yl)quinolin-7-yl]-3-methyl-6-(methylamino)phenyl] formate has a molecular weight of 512.97 g/mol, XLogP of 4.42, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[6-chloro-8-fluoro-3-methoxy-4-(4-prop-2-enoylpiperazin-1-yl)quinolin-7-yl]-3-methyl-6-(methylamino)phenyl] formate is sourced from PubChem (CID 139294811), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).