3-[6-[[4-(3-chloro-2-fluoroanilino)-7-methoxyquinazolin-6-yl]oxymethyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione

C29H23ClFN5O5 — CID 168872606

IUPAC3-[6-[[4-(3-chloro-2-fluoroanilino)-7-methoxyquinazolin-6-yl]oxymethyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
SMILESCOc1cc2ncnc(Nc3cccc(Cl)c3F)c2cc1OCc1ccc2c(c1)CN(C1CCC(=O)NC1=O)C2=O
InChIInChI=1S/C29H23ClFN5O5/c1-40-23-11-21-18(27(33-14-32-21)34-20-4-2-3-19(30)26(20)31)10-24(23)41-13-15-5-6-17-16(9-15)12-36(29(17)39)22-7-8-25(37)35-28(22)38/h2-6,9-11,14,22H,7-8,12-13H2,1H3,(H,32,33,34)(H,35,37,38)
InChIKeyLOYMHEQKPZEFKL-UHFFFAOYSA-N
MW575.98 g/mol
LogP4.51
Rot. Bonds7

About 3-[6-[[4-(3-chloro-2-fluoroanilino)-7-methoxyquinazolin-6-yl]oxymethyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione

3-[6-[[4-(3-chloro-2-fluoroanilino)-7-methoxyquinazolin-6-yl]oxymethyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione (PubChem CID 168872606) has the molecular formula C29H23ClFN5O5 and a molecular weight of 575.98 g/mol. Its IUPAC name is 3-[6-[[4-(3-chloro-2-fluoroanilino)-7-methoxyquinazolin-6-yl]oxymethyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione.

Molecular Properties

Compound Name3-[6-[[4-(3-chloro-2-fluoroanilino)-7-methoxyquinazolin-6-yl]oxymethyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
PubChem CID168872606
Molecular FormulaC29H23ClFN5O5
Molecular Weight575.98 g/mol
Exact Mass575.14
IUPAC Name3-[6-[[4-(3-chloro-2-fluoroanilino)-7-methoxyquinazolin-6-yl]oxymethyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
SMILESCOc1cc2ncnc(Nc3cccc(Cl)c3F)c2cc1OCc1ccc2c(c1)CN(C1CCC(=O)NC1=O)C2=O
InChIInChI=1S/C29H23ClFN5O5/c1-40-23-11-21-18(27(33-14-32-21)34-20-4-2-3-19(30)26(20)31)10-24(23)41-13-15-5-6-17-16(9-15)12-36(29(17)39)22-7-8-25(37)35-28(22)38/h2-6,9-11,14,22H,7-8,12-13H2,1H3,(H,32,33,34)(H,35,37,38)
InChIKeyLOYMHEQKPZEFKL-UHFFFAOYSA-N
XLogP4.51
TPSA122.75 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500575.98
LogP ≤ 54.51
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze 3-[6-[[4-(3-chloro-2-fluoroanilino)-7-methoxyquinazolin-6-yl]oxymethyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione with MolForge

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Related Compounds

5-[[4-(3-chloro-2-fluoroanilino)-7-methoxyquinazolin-6-yl]oxymethyl]-2-(2,6-dioxopiperidin-3-yl)-4-fluoroisoindole-1,3-dione
CID 168871113
5-[[4-[4-(3,4-dichloro-2-fluoroanilino)-7-methoxyquinazolin-6-yl]oxypiperidin-1-yl]methyl]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione
CID 168871244
3-[6-[[[4-(3-chloro-4-fluoroanilino)-7-methoxyquinazolin-6-yl]amino]methyl]-7-fluoro-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
CID 168872050
3-(5-methoxy-3-oxo-6-phenylmethoxy-1H-isoindol-2-yl)piperidine-2,6-dione
CID 167342515
N-(3-chloro-2-fluorophenyl)-7-methoxy-6-[(1-methylsulfonylpiperidin-4-yl)methoxy]quinazolin-4-amine
CID 11755502
4-(2,4-dichloro-5-methoxyanilino)-7-[[2-(2,6-dioxopiperidin-3-yl)-4-fluoro-1-oxo-3H-isoindol-5-yl]methoxy]-6-methoxyquinoline-3-carbonitrile
CID 168872601
N-(3-chloro-2-fluorophenyl)-7-methoxy-6-(pyrrolidin-3-ylmethoxy)quinazolin-4-amine
CID 68519315
N-(3-chloro-2-fluorophenyl)-7-methoxy-6-[[(2S)-pyrrolidin-2-yl]methoxy]quinazolin-4-amine
CID 68522303
N-(3-chloro-2-fluorophenyl)-7-methoxy-6-[[1-(2-methoxyethyl)piperidin-4-yl]methoxy]quinazolin-4-amine
CID 10391639
4-[4-[[4-(3-chloro-2-fluoroanilino)-7-methoxyquinazolin-6-yl]oxymethyl]cyclohexyl]-1-(oxan-4-yl)piperazin-2-one
CID 163965026
1-[2-[[4-(3-chloro-2-fluoroanilino)-7-methoxyquinazolin-6-yl]oxymethyl]pyrrolidin-1-yl]ethanone
CID 59371214
3-[6-[[1-[(6-methoxy-5-phenylmethoxy-2H-indazol-3-yl)methyl]piperidin-2-yl]methoxy]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
CID 156500704

Frequently Asked Questions

What is the IUPAC name of 3-[6-[[4-(3-chloro-2-fluoroanilino)-7-methoxyquinazolin-6-yl]oxymethyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione?
The IUPAC name of 3-[6-[[4-(3-chloro-2-fluoroanilino)-7-methoxyquinazolin-6-yl]oxymethyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione (CID 168872606) is 3-[6-[[4-(3-chloro-2-fluoroanilino)-7-methoxyquinazolin-6-yl]oxymethyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione.
What is the SMILES notation for 3-[6-[[4-(3-chloro-2-fluoroanilino)-7-methoxyquinazolin-6-yl]oxymethyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione?
The canonical SMILES for 3-[6-[[4-(3-chloro-2-fluoroanilino)-7-methoxyquinazolin-6-yl]oxymethyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione is COc1cc2ncnc(Nc3cccc(Cl)c3F)c2cc1OCc1ccc2c(c1)CN(C1CCC(=O)NC1=O)C2=O.
What is the InChIKey of 3-[6-[[4-(3-chloro-2-fluoroanilino)-7-methoxyquinazolin-6-yl]oxymethyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione?
The InChIKey is LOYMHEQKPZEFKL-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H23ClFN5O5/c1-40-23-11-21-18(27(33-14-32-21)34-20-4-2-3-19(30)26(20)31)10-24(23)41-13-15-5-6-17-16(9-15)12-36(29(17)39)22-7-8-25(37)35-28(22)38/h2-6,9-11,14,22H,7-8,12-13H2,1H3,(H,32,33,34)(H,35,37,38).
What are the key properties of 3-[6-[[4-(3-chloro-2-fluoroanilino)-7-methoxyquinazolin-6-yl]oxymethyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione?
3-[6-[[4-(3-chloro-2-fluoroanilino)-7-methoxyquinazolin-6-yl]oxymethyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione has a molecular weight of 575.98 g/mol, XLogP of 4.51, 7 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[6-[[4-(3-chloro-2-fluoroanilino)-7-methoxyquinazolin-6-yl]oxymethyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione is sourced from PubChem (CID 168872606), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).