[4-(3-chloro-4-fluoroanilino)quinazolin-6-yl]methyl (2S)-2-phenyl-2-[[(1R,4S,5R,8S,9R,12R,13R)-1,5,9-trimethyl-11,14,15,16-tetraoxatetracyclo[10.3.1.04,13.08,13]hexadecan-10-yl]oxy]acetate

C38H39ClFN3O7 — CID 155511083

IUPAC[4-(3-chloro-4-fluoroanilino)quinazolin-6-yl]methyl (2S)-2-phenyl-2-[[(1R,4S,5R,8S,9R,12R,13R)-1,5,9-trimethyl-11,14,15,16-tetraoxatetracyclo[10.3.1.04,13.08,13]hexadecan-10-yl]oxy]acetate
SMILESC[C@@H]1CC[C@H]2[C@@H](C)C(O[C@H](C(=O)OCc3ccc4ncnc(Nc5ccc(F)c(Cl)c5)c4c3)c3ccccc3)O[C@@H]3O[C@@]4(C)CC[C@@H]1[C@]32OO4
InChIInChI=1S/C38H39ClFN3O7/c1-21-9-12-28-22(2)35(47-36-38(28)27(21)15-16-37(3,48-36)49-50-38)46-32(24-7-5-4-6-8-24)34(44)45-19-23-10-14-31-26(17-23)33(42-20-41-31)43-25-11-13-30(40)29(39)18-25/h4-8,10-11,13-14,17-18,20-22,27-28,32,35-36H,9,12,15-16,19H2,1-3H3,(H,41,42,43)/t21-,22-,27+,28+,32+,35?,36-,37-,38-/m1/s1
InChIKeyYTSFJQGDJPNLBO-MMJSZRSLSA-N
MW704.20 g/mol
LogP8.18
Rot. Bonds8

About [4-(3-chloro-4-fluoroanilino)quinazolin-6-yl]methyl (2S)-2-phenyl-2-[[(1R,4S,5R,8S,9R,12R,13R)-1,5,9-trimethyl-11,14,15,16-tetraoxatetracyclo[10.3.1.04,13.08,13]hexadecan-10-yl]oxy]acetate

[4-(3-chloro-4-fluoroanilino)quinazolin-6-yl]methyl (2S)-2-phenyl-2-[[(1R,4S,5R,8S,9R,12R,13R)-1,5,9-trimethyl-11,14,15,16-tetraoxatetracyclo[10.3.1.04,13.08,13]hexadecan-10-yl]oxy]acetate (PubChem CID 155511083) has the molecular formula C38H39ClFN3O7 and a molecular weight of 704.20 g/mol. Its IUPAC name is [4-(3-chloro-4-fluoroanilino)quinazolin-6-yl]methyl (2S)-2-phenyl-2-[[(1R,4S,5R,8S,9R,12R,13R)-1,5,9-trimethyl-11,14,15,16-tetraoxatetracyclo[10.3.1.04,13.08,13]hexadecan-10-yl]oxy]acetate.

Molecular Properties

Compound Name[4-(3-chloro-4-fluoroanilino)quinazolin-6-yl]methyl (2S)-2-phenyl-2-[[(1R,4S,5R,8S,9R,12R,13R)-1,5,9-trimethyl-11,14,15,16-tetraoxatetracyclo[10.3.1.04,13.08,13]hexadecan-10-yl]oxy]acetate
PubChem CID155511083
Molecular FormulaC38H39ClFN3O7
Molecular Weight704.20 g/mol
Exact Mass703.25
IUPAC Name[4-(3-chloro-4-fluoroanilino)quinazolin-6-yl]methyl (2S)-2-phenyl-2-[[(1R,4S,5R,8S,9R,12R,13R)-1,5,9-trimethyl-11,14,15,16-tetraoxatetracyclo[10.3.1.04,13.08,13]hexadecan-10-yl]oxy]acetate
SMILESC[C@@H]1CC[C@H]2[C@@H](C)C(O[C@H](C(=O)OCc3ccc4ncnc(Nc5ccc(F)c(Cl)c5)c4c3)c3ccccc3)O[C@@H]3O[C@@]4(C)CC[C@@H]1[C@]32OO4
InChIInChI=1S/C38H39ClFN3O7/c1-21-9-12-28-22(2)35(47-36-38(28)27(21)15-16-37(3,48-36)49-50-38)46-32(24-7-5-4-6-8-24)34(44)45-19-23-10-14-31-26(17-23)33(42-20-41-31)43-25-11-13-30(40)29(39)18-25/h4-8,10-11,13-14,17-18,20-22,27-28,32,35-36H,9,12,15-16,19H2,1-3H3,(H,41,42,43)/t21-,22-,27+,28+,32+,35?,36-,37-,38-/m1/s1
InChIKeyYTSFJQGDJPNLBO-MMJSZRSLSA-N
XLogP8.18
TPSA110.26 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds8
Heavy Atoms50
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500704.20
LogP ≤ 58.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

Analyze [4-(3-chloro-4-fluoroanilino)quinazolin-6-yl]methyl (2S)-2-phenyl-2-[[(1R,4S,5R,8S,9R,12R,13R)-1,5,9-trimethyl-11,14,15,16-tetraoxatetracyclo[10.3.1.04,13.08,13]hexadecan-10-yl]oxy]acetate with MolForge

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Related Compounds

[(1S,4S,5R,8S,9R,10R,12R,13R)-1,5,9-trimethyl-11,14,15,16-tetraoxatetracyclo[10.3.1.04,13.08,13]hexadecan-10-yl] 4-[[4-(3,4-dichloroanilino)quinazolin-5-yl]amino]-4-oxobutanoate
CID 171344516
2-[2,6-difluoro-4-[[(1R,4S,5R,8S,9R,10R,12R,13R)-1,5,9-trimethyl-11,14,15,16-tetraoxatetracyclo[10.3.1.04,13.08,13]hexadecan-10-yl]oxy]phenyl]acetic acid
CID 176696890
ethyl 2-[4-[[(1S,5R,9R,10S,12R,13R)-1,5,9-trimethyl-11,14,15,16-tetraoxatetracyclo[10.3.1.04,13.08,13]hexadecan-10-yl]oxymethyl]phenoxy]propanoate
CID 11677572
[(1S,4S,5R,8S,9R,10S,12R)-1,5,9-trimethyl-11,14,15,16-tetraoxatetracyclo[10.3.1.04,13.08,13]hexadecan-10-yl] 4-[2-(4-fluorophenyl)ethylamino]-4-oxobutanoate
CID 44713119
ethyl 2-[4-(3-chloro-4-fluoroanilino)quinazolin-6-yl]oxyacetate
CID 66755921
[4-(3-chloro-4-fluoroanilino)quinazolin-6-yl]urea
CID 127048977
6-[(2S)-2-[1-(1-tert-butylpiperidin-4-yl)triazol-4-yl]-2-(4-chlorophenyl)ethyl]-N-(3-chloro-4-fluorophenyl)quinazolin-4-amine
CID 147951716
2-[2-oxo-2-[[(1R,4S,5R,9R,12R,13R)-1,5,9-trimethyl-11,14,15,16-tetraoxatetracyclo[10.3.1.04,13.08,13]hexadecan-10-yl]oxy]ethoxy]acetic acid
CID 147997164
[(1R,4R,5R,8S,9R,10S,12R,13R)-1,5,9-trimethyl-11,14,15,16-tetraoxatetracyclo[10.3.1.04,13.08,13]hexadecan-10-yl] 4-[2-(3,4-dihydroxyphenyl)ethylamino]-4-oxobutanoate
CID 124917879
N-(3-chloro-4-fluorophenyl)quinazolin-4-amine
CID 725409
4-[[(1S,4S,5R,8S,9R,10R,12R,13R)-1,5,9-trimethyl-11,14,15,16-tetraoxatetracyclo[10.3.1.04,13.08,13]hexadecan-10-yl]oxymethyl]-1-[5-[4-[[(1S,4S,5R,8S,9R,10R,12R,13R)-1,5,9-trimethyl-11,14,15,16-tetraoxatetracyclo[10.3.1.04,13.08,13]hexadecan-10-yl]oxymethyl]triazol-1-yl]pentyl]triazole
CID 56590909
4-O-[(4-bromophenyl)-cyanomethyl] 1-O-[(1S,5R,9R,10S,12R,13R)-1,5,9-trimethyl-11,14,15,16-tetraoxatetracyclo[10.3.1.04,13.08,13]hexadecan-10-yl] butanedioate
CID 11071947

Frequently Asked Questions

What is the IUPAC name of [4-(3-chloro-4-fluoroanilino)quinazolin-6-yl]methyl (2S)-2-phenyl-2-[[(1R,4S,5R,8S,9R,12R,13R)-1,5,9-trimethyl-11,14,15,16-tetraoxatetracyclo[10.3.1.04,13.08,13]hexadecan-10-yl]oxy]acetate?
The IUPAC name of [4-(3-chloro-4-fluoroanilino)quinazolin-6-yl]methyl (2S)-2-phenyl-2-[[(1R,4S,5R,8S,9R,12R,13R)-1,5,9-trimethyl-11,14,15,16-tetraoxatetracyclo[10.3.1.04,13.08,13]hexadecan-10-yl]oxy]acetate (CID 155511083) is [4-(3-chloro-4-fluoroanilino)quinazolin-6-yl]methyl (2S)-2-phenyl-2-[[(1R,4S,5R,8S,9R,12R,13R)-1,5,9-trimethyl-11,14,15,16-tetraoxatetracyclo[10.3.1.04,13.08,13]hexadecan-10-yl]oxy]acetate.
What is the SMILES notation for [4-(3-chloro-4-fluoroanilino)quinazolin-6-yl]methyl (2S)-2-phenyl-2-[[(1R,4S,5R,8S,9R,12R,13R)-1,5,9-trimethyl-11,14,15,16-tetraoxatetracyclo[10.3.1.04,13.08,13]hexadecan-10-yl]oxy]acetate?
The canonical SMILES for [4-(3-chloro-4-fluoroanilino)quinazolin-6-yl]methyl (2S)-2-phenyl-2-[[(1R,4S,5R,8S,9R,12R,13R)-1,5,9-trimethyl-11,14,15,16-tetraoxatetracyclo[10.3.1.04,13.08,13]hexadecan-10-yl]oxy]acetate is C[C@@H]1CC[C@H]2[C@@H](C)C(O[C@H](C(=O)OCc3ccc4ncnc(Nc5ccc(F)c(Cl)c5)c4c3)c3ccccc3)O[C@@H]3O[C@@]4(C)CC[C@@H]1[C@]32OO4.
What is the InChIKey of [4-(3-chloro-4-fluoroanilino)quinazolin-6-yl]methyl (2S)-2-phenyl-2-[[(1R,4S,5R,8S,9R,12R,13R)-1,5,9-trimethyl-11,14,15,16-tetraoxatetracyclo[10.3.1.04,13.08,13]hexadecan-10-yl]oxy]acetate?
The InChIKey is YTSFJQGDJPNLBO-MMJSZRSLSA-N. The full InChI is InChI=1S/C38H39ClFN3O7/c1-21-9-12-28-22(2)35(47-36-38(28)27(21)15-16-37(3,48-36)49-50-38)46-32(24-7-5-4-6-8-24)34(44)45-19-23-10-14-31-26(17-23)33(42-20-41-31)43-25-11-13-30(40)29(39)18-25/h4-8,10-11,13-14,17-18,20-22,27-28,32,35-36H,9,12,15-16,19H2,1-3H3,(H,41,42,43)/t21-,22-,27+,28+,32+,35?,36-,37-,38-/m1/s1.
What are the key properties of [4-(3-chloro-4-fluoroanilino)quinazolin-6-yl]methyl (2S)-2-phenyl-2-[[(1R,4S,5R,8S,9R,12R,13R)-1,5,9-trimethyl-11,14,15,16-tetraoxatetracyclo[10.3.1.04,13.08,13]hexadecan-10-yl]oxy]acetate?
[4-(3-chloro-4-fluoroanilino)quinazolin-6-yl]methyl (2S)-2-phenyl-2-[[(1R,4S,5R,8S,9R,12R,13R)-1,5,9-trimethyl-11,14,15,16-tetraoxatetracyclo[10.3.1.04,13.08,13]hexadecan-10-yl]oxy]acetate has a molecular weight of 704.20 g/mol, XLogP of 8.18, 8 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(3-chloro-4-fluoroanilino)quinazolin-6-yl]methyl (2S)-2-phenyl-2-[[(1R,4S,5R,8S,9R,12R,13R)-1,5,9-trimethyl-11,14,15,16-tetraoxatetracyclo[10.3.1.04,13.08,13]hexadecan-10-yl]oxy]acetate is sourced from PubChem (CID 155511083), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).