(E)-N-[4-(3-chloro-4-fluoroanilino)-7-(oxolan-3-yloxy)quinazolin-6-yl]-4-[4-[[4-[2-(2,6-dioxopiperidin-3-yl)-6-fluoro-1,3-dioxoisoindol-5-yl]piperidin-1-yl]methyl]piperidin-1-yl]but-2-enamide

C46H47ClF2N8O7 — CID 170157431

IUPAC(E)-N-[4-(3-chloro-4-fluoroanilino)-7-(oxolan-3-yloxy)quinazolin-6-yl]-4-[4-[[4-[2-(2,6-dioxopiperidin-3-yl)-6-fluoro-1,3-dioxoisoindol-5-yl]piperidin-1-yl]methyl]piperidin-1-yl]but-2-enamide
SMILESO=C(/C=C/CN1CCC(CN2CCC(c3cc4c(cc3F)C(=O)N(C3CCC(=O)NC3=O)C4=O)CC2)CC1)Nc1cc2c(Nc3ccc(F)c(Cl)c3)ncnc2cc1OC1CCOC1
InChIInChI=1S/C46H47ClF2N8O7/c47-34-18-28(3-4-35(34)48)52-43-33-21-38(40(22-37(33)50-25-51-43)64-29-11-17-63-24-29)53-41(58)2-1-12-55-13-7-26(8-14-55)23-56-15-9-27(10-16-56)30-19-31-32(20-36(30)49)46(62)57(45(31)61)39-5-6-42(59)54-44(39)60/h1-4,18-22,25-27,29,39H,5-17,23-24H2,(H,53,58)(H,50,51,52)(H,54,59,60)/b2-1+
InChIKeyZALBLHWJQLMCNE-OWOJBTEDSA-N
MW897.38 g/mol
LogP5.96
Rot. Bonds12

About (E)-N-[4-(3-chloro-4-fluoroanilino)-7-(oxolan-3-yloxy)quinazolin-6-yl]-4-[4-[[4-[2-(2,6-dioxopiperidin-3-yl)-6-fluoro-1,3-dioxoisoindol-5-yl]piperidin-1-yl]methyl]piperidin-1-yl]but-2-enamide

(E)-N-[4-(3-chloro-4-fluoroanilino)-7-(oxolan-3-yloxy)quinazolin-6-yl]-4-[4-[[4-[2-(2,6-dioxopiperidin-3-yl)-6-fluoro-1,3-dioxoisoindol-5-yl]piperidin-1-yl]methyl]piperidin-1-yl]but-2-enamide (PubChem CID 170157431) has the molecular formula C46H47ClF2N8O7 and a molecular weight of 897.38 g/mol. Its IUPAC name is (E)-N-[4-(3-chloro-4-fluoroanilino)-7-(oxolan-3-yloxy)quinazolin-6-yl]-4-[4-[[4-[2-(2,6-dioxopiperidin-3-yl)-6-fluoro-1,3-dioxoisoindol-5-yl]piperidin-1-yl]methyl]piperidin-1-yl]but-2-enamide.

Molecular Properties

Compound Name(E)-N-[4-(3-chloro-4-fluoroanilino)-7-(oxolan-3-yloxy)quinazolin-6-yl]-4-[4-[[4-[2-(2,6-dioxopiperidin-3-yl)-6-fluoro-1,3-dioxoisoindol-5-yl]piperidin-1-yl]methyl]piperidin-1-yl]but-2-enamide
PubChem CID170157431
Molecular FormulaC46H47ClF2N8O7
Molecular Weight897.38 g/mol
Exact Mass896.32
IUPAC Name(E)-N-[4-(3-chloro-4-fluoroanilino)-7-(oxolan-3-yloxy)quinazolin-6-yl]-4-[4-[[4-[2-(2,6-dioxopiperidin-3-yl)-6-fluoro-1,3-dioxoisoindol-5-yl]piperidin-1-yl]methyl]piperidin-1-yl]but-2-enamide
SMILESO=C(/C=C/CN1CCC(CN2CCC(c3cc4c(cc3F)C(=O)N(C3CCC(=O)NC3=O)C4=O)CC2)CC1)Nc1cc2c(Nc3ccc(F)c(Cl)c3)ncnc2cc1OC1CCOC1
InChIInChI=1S/C46H47ClF2N8O7/c47-34-18-28(3-4-35(34)48)52-43-33-21-38(40(22-37(33)50-25-51-43)64-29-11-17-63-24-29)53-41(58)2-1-12-55-13-7-26(8-14-55)23-56-15-9-27(10-16-56)30-19-31-32(20-36(30)49)46(62)57(45(31)61)39-5-6-42(59)54-44(39)60/h1-4,18-22,25-27,29,39H,5-17,23-24H2,(H,53,58)(H,50,51,52)(H,54,59,60)/b2-1+
InChIKeyZALBLHWJQLMCNE-OWOJBTEDSA-N
XLogP5.96
TPSA175.40 Ų
H-Bond Donors3
H-Bond Acceptors12
Rotatable Bonds12
Heavy Atoms64
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500897.38
LogP ≤ 55.96
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

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

Analyze (E)-N-[4-(3-chloro-4-fluoroanilino)-7-(oxolan-3-yloxy)quinazolin-6-yl]-4-[4-[[4-[2-(2,6-dioxopiperidin-3-yl)-6-fluoro-1,3-dioxoisoindol-5-yl]piperidin-1-yl]methyl]piperidin-1-yl]but-2-enamide with MolForge

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Related Compounds

(E)-N-[4-(3-chloro-4-fluoroanilino)-7-(oxolan-3-yloxy)quinazolin-6-yl]-4-[4-[[4-[2-(2,6-dioxopiperidin-3-yl)-6-fluoro-1,3-dioxoisoindol-5-yl]piperazin-1-yl]methyl]piperidin-1-yl]but-2-enamide
CID 170157448
N-[4-(3-chloro-4-fluoroanilino)-7-[(3S)-oxolan-3-yl]oxyquinazolin-6-yl]-4-morpholin-4-ylbut-2-enamide
CID 66936857
(E)-N-[4-(3-chloro-4-fluoroanilino)-7-[(3S)-oxolan-3-yl]oxyquinazolin-6-yl]-4-(3,3-difluoroazetidin-1-yl)but-2-enamide
CID 122191942
(E)-N-[4-(3-chloro-4-fluoroanilino)-7-methoxyquinazolin-6-yl]-4-[4-[[2-(2,6-dioxopiperidin-3-yl)-4-fluoro-1,3-dioxoisoindol-5-yl]methyl]piperazin-1-yl]but-2-enamide
CID 168872193
N-[4-(3-chloro-4-fluoroanilino)-7-[(3S)-oxolan-3-yl]oxyquinazolin-6-yl]-4-[(2S)-2-methyl-6-oxomorpholin-4-yl]but-2-enamide
CID 70041470
(E)-N-[4-(3-chloro-4-fluoroanilino)-7-(oxan-4-yloxy)quinazolin-6-yl]-4-(1,4-oxazepan-4-yl)but-2-enamide
CID 58865003
N-[4-(3-chloro-4-fluoroanilino)-7-(cyclopropylmethoxy)quinazolin-6-yl]-4-[4-(cyclopropylmethyl)piperazin-1-yl]but-2-enamide
CID 54178033
(E)-N-[4-(3-chloro-4-fluoroanilino)-7-[(3S)-oxolan-3-yl]oxyquinazolin-6-yl]-4-[2-(methoxymethyl)azetidin-1-yl]but-2-enamide
CID 87056632
(E)-N-[4-(3-chloro-4-fluoroanilino)-7-methoxyquinazolin-6-yl]-4-[4-[3-[2-[2-[2-[2-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]piperidin-1-yl]but-2-enamide
CID 155778007
(Z)-N-[4-(3-chloro-4-fluoroanilino)-7-[(3S)-oxolan-3-yl]oxyquinazolin-6-yl]-4-(dimethylamino)but-2-enamide
CID 97041548
(E)-4-[(4aS,7aS)-2,3,4a,5,7,7a-hexahydro-[1,4]dioxino[2,3-c]pyrrol-6-yl]-N-[4-(3-chloro-4-fluoroanilino)-7-[[(3S)-oxolan-3-yl]methoxy]quinazolin-6-yl]but-2-enamide
CID 86305766
(E)-N-[4-(3-chloro-4-fluoroanilino)-7-methoxyquinazolin-6-yl]-4-[4-[2-[2-[2-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]sulfanylethoxy]ethoxy]acetyl]piperazin-1-yl]but-2-enamide
CID 158353385

Frequently Asked Questions

What is the IUPAC name of (E)-N-[4-(3-chloro-4-fluoroanilino)-7-(oxolan-3-yloxy)quinazolin-6-yl]-4-[4-[[4-[2-(2,6-dioxopiperidin-3-yl)-6-fluoro-1,3-dioxoisoindol-5-yl]piperidin-1-yl]methyl]piperidin-1-yl]but-2-enamide?
The IUPAC name of (E)-N-[4-(3-chloro-4-fluoroanilino)-7-(oxolan-3-yloxy)quinazolin-6-yl]-4-[4-[[4-[2-(2,6-dioxopiperidin-3-yl)-6-fluoro-1,3-dioxoisoindol-5-yl]piperidin-1-yl]methyl]piperidin-1-yl]but-2-enamide (CID 170157431) is (E)-N-[4-(3-chloro-4-fluoroanilino)-7-(oxolan-3-yloxy)quinazolin-6-yl]-4-[4-[[4-[2-(2,6-dioxopiperidin-3-yl)-6-fluoro-1,3-dioxoisoindol-5-yl]piperidin-1-yl]methyl]piperidin-1-yl]but-2-enamide.
What is the SMILES notation for (E)-N-[4-(3-chloro-4-fluoroanilino)-7-(oxolan-3-yloxy)quinazolin-6-yl]-4-[4-[[4-[2-(2,6-dioxopiperidin-3-yl)-6-fluoro-1,3-dioxoisoindol-5-yl]piperidin-1-yl]methyl]piperidin-1-yl]but-2-enamide?
The canonical SMILES for (E)-N-[4-(3-chloro-4-fluoroanilino)-7-(oxolan-3-yloxy)quinazolin-6-yl]-4-[4-[[4-[2-(2,6-dioxopiperidin-3-yl)-6-fluoro-1,3-dioxoisoindol-5-yl]piperidin-1-yl]methyl]piperidin-1-yl]but-2-enamide is O=C(/C=C/CN1CCC(CN2CCC(c3cc4c(cc3F)C(=O)N(C3CCC(=O)NC3=O)C4=O)CC2)CC1)Nc1cc2c(Nc3ccc(F)c(Cl)c3)ncnc2cc1OC1CCOC1.
What is the InChIKey of (E)-N-[4-(3-chloro-4-fluoroanilino)-7-(oxolan-3-yloxy)quinazolin-6-yl]-4-[4-[[4-[2-(2,6-dioxopiperidin-3-yl)-6-fluoro-1,3-dioxoisoindol-5-yl]piperidin-1-yl]methyl]piperidin-1-yl]but-2-enamide?
The InChIKey is ZALBLHWJQLMCNE-OWOJBTEDSA-N. The full InChI is InChI=1S/C46H47ClF2N8O7/c47-34-18-28(3-4-35(34)48)52-43-33-21-38(40(22-37(33)50-25-51-43)64-29-11-17-63-24-29)53-41(58)2-1-12-55-13-7-26(8-14-55)23-56-15-9-27(10-16-56)30-19-31-32(20-36(30)49)46(62)57(45(31)61)39-5-6-42(59)54-44(39)60/h1-4,18-22,25-27,29,39H,5-17,23-24H2,(H,53,58)(H,50,51,52)(H,54,59,60)/b2-1+.
What are the key properties of (E)-N-[4-(3-chloro-4-fluoroanilino)-7-(oxolan-3-yloxy)quinazolin-6-yl]-4-[4-[[4-[2-(2,6-dioxopiperidin-3-yl)-6-fluoro-1,3-dioxoisoindol-5-yl]piperidin-1-yl]methyl]piperidin-1-yl]but-2-enamide?
(E)-N-[4-(3-chloro-4-fluoroanilino)-7-(oxolan-3-yloxy)quinazolin-6-yl]-4-[4-[[4-[2-(2,6-dioxopiperidin-3-yl)-6-fluoro-1,3-dioxoisoindol-5-yl]piperidin-1-yl]methyl]piperidin-1-yl]but-2-enamide has a molecular weight of 897.38 g/mol, XLogP of 5.96, 12 rotatable bonds, 3 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-N-[4-(3-chloro-4-fluoroanilino)-7-(oxolan-3-yloxy)quinazolin-6-yl]-4-[4-[[4-[2-(2,6-dioxopiperidin-3-yl)-6-fluoro-1,3-dioxoisoindol-5-yl]piperidin-1-yl]methyl]piperidin-1-yl]but-2-enamide is sourced from PubChem (CID 170157431), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).