1-O-[[4-(3-chloro-4-fluoroanilino)quinazolin-6-yl]methyl] 6-O-[(1R,4S,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] hexanedioate

C36H41ClFN3O8 — CID 155523010

IUPAC1-O-[[4-(3-chloro-4-fluoroanilino)quinazolin-6-yl]methyl] 6-O-[(1R,4S,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] hexanedioate
SMILESC[C@H]1[C@H](OC(=O)CCCCC(=O)OCc2ccc3ncnc(Nc4ccc(F)c(Cl)c4)c3c2)O[C@@H]2O[C@@]3(C)CC[C@H]4[C@H](C)CC[C@@H]1[C@@]24OO3
InChIInChI=1S/C36H41ClFN3O8/c1-20-8-11-26-21(2)33(46-34-36(26)25(20)14-15-35(3,47-34)48-49-36)45-31(43)7-5-4-6-30(42)44-18-22-9-13-29-24(16-22)32(40-19-39-29)41-23-10-12-28(38)27(37)17-23/h9-10,12-13,16-17,19-21,25-26,33-34H,4-8,11,14-15,18H2,1-3H3,(H,39,40,41)/t20-,21-,25+,26+,33-,34-,35-,36-/m1/s1
InChIKeyQUFNDHAQZWGCEB-FOOIBMOKSA-N
MW698.19 g/mol
LogP7.52
Rot. Bonds10

About 1-O-[[4-(3-chloro-4-fluoroanilino)quinazolin-6-yl]methyl] 6-O-[(1R,4S,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] hexanedioate

1-O-[[4-(3-chloro-4-fluoroanilino)quinazolin-6-yl]methyl] 6-O-[(1R,4S,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] hexanedioate (PubChem CID 155523010) has the molecular formula C36H41ClFN3O8 and a molecular weight of 698.19 g/mol. Its IUPAC name is 1-O-[[4-(3-chloro-4-fluoroanilino)quinazolin-6-yl]methyl] 6-O-[(1R,4S,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] hexanedioate.

Molecular Properties

Compound Name1-O-[[4-(3-chloro-4-fluoroanilino)quinazolin-6-yl]methyl] 6-O-[(1R,4S,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] hexanedioate
PubChem CID155523010
Molecular FormulaC36H41ClFN3O8
Molecular Weight698.19 g/mol
Exact Mass697.26
IUPAC Name1-O-[[4-(3-chloro-4-fluoroanilino)quinazolin-6-yl]methyl] 6-O-[(1R,4S,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] hexanedioate
SMILESC[C@H]1[C@H](OC(=O)CCCCC(=O)OCc2ccc3ncnc(Nc4ccc(F)c(Cl)c4)c3c2)O[C@@H]2O[C@@]3(C)CC[C@H]4[C@H](C)CC[C@@H]1[C@@]24OO3
InChIInChI=1S/C36H41ClFN3O8/c1-20-8-11-26-21(2)33(46-34-36(26)25(20)14-15-35(3,47-34)48-49-36)45-31(43)7-5-4-6-30(42)44-18-22-9-13-29-24(16-22)32(40-19-39-29)41-23-10-12-28(38)27(37)17-23/h9-10,12-13,16-17,19-21,25-26,33-34H,4-8,11,14-15,18H2,1-3H3,(H,39,40,41)/t20-,21-,25+,26+,33-,34-,35-,36-/m1/s1
InChIKeyQUFNDHAQZWGCEB-FOOIBMOKSA-N
XLogP7.52
TPSA127.33 Ų
H-Bond Donors1
H-Bond Acceptors11
Rotatable Bonds10
Heavy Atoms49
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500698.19
LogP ≤ 57.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

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

Analyze 1-O-[[4-(3-chloro-4-fluoroanilino)quinazolin-6-yl]methyl] 6-O-[(1R,4S,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] hexanedioate with MolForge

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Frequently Asked Questions

What is the IUPAC name of 1-O-[[4-(3-chloro-4-fluoroanilino)quinazolin-6-yl]methyl] 6-O-[(1R,4S,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] hexanedioate?
The IUPAC name of 1-O-[[4-(3-chloro-4-fluoroanilino)quinazolin-6-yl]methyl] 6-O-[(1R,4S,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] hexanedioate (CID 155523010) is 1-O-[[4-(3-chloro-4-fluoroanilino)quinazolin-6-yl]methyl] 6-O-[(1R,4S,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] hexanedioate.
What is the SMILES notation for 1-O-[[4-(3-chloro-4-fluoroanilino)quinazolin-6-yl]methyl] 6-O-[(1R,4S,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] hexanedioate?
The canonical SMILES for 1-O-[[4-(3-chloro-4-fluoroanilino)quinazolin-6-yl]methyl] 6-O-[(1R,4S,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] hexanedioate is C[C@H]1[C@H](OC(=O)CCCCC(=O)OCc2ccc3ncnc(Nc4ccc(F)c(Cl)c4)c3c2)O[C@@H]2O[C@@]3(C)CC[C@H]4[C@H](C)CC[C@@H]1[C@@]24OO3.
What is the InChIKey of 1-O-[[4-(3-chloro-4-fluoroanilino)quinazolin-6-yl]methyl] 6-O-[(1R,4S,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] hexanedioate?
The InChIKey is QUFNDHAQZWGCEB-FOOIBMOKSA-N. The full InChI is InChI=1S/C36H41ClFN3O8/c1-20-8-11-26-21(2)33(46-34-36(26)25(20)14-15-35(3,47-34)48-49-36)45-31(43)7-5-4-6-30(42)44-18-22-9-13-29-24(16-22)32(40-19-39-29)41-23-10-12-28(38)27(37)17-23/h9-10,12-13,16-17,19-21,25-26,33-34H,4-8,11,14-15,18H2,1-3H3,(H,39,40,41)/t20-,21-,25+,26+,33-,34-,35-,36-/m1/s1.
What are the key properties of 1-O-[[4-(3-chloro-4-fluoroanilino)quinazolin-6-yl]methyl] 6-O-[(1R,4S,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] hexanedioate?
1-O-[[4-(3-chloro-4-fluoroanilino)quinazolin-6-yl]methyl] 6-O-[(1R,4S,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] hexanedioate has a molecular weight of 698.19 g/mol, XLogP of 7.52, 10 rotatable bonds, 1 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 1-O-[[4-(3-chloro-4-fluoroanilino)quinazolin-6-yl]methyl] 6-O-[(1R,4S,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] hexanedioate is sourced from PubChem (CID 155523010), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).