1-O-[[4-(N-acetyl-3-chloro-4-fluoroanilino)quinazolin-6-yl]methyl] 4-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] butanedioate

C36H39ClFN3O9 — CID 155519735

IUPAC1-O-[[4-(N-acetyl-3-chloro-4-fluoroanilino)quinazolin-6-yl]methyl] 4-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] butanedioate
SMILESCC(=O)N(c1ccc(F)c(Cl)c1)c1ncnc2ccc(COC(=O)CCC(=O)O[C@@H]3O[C@@H]4O[C@@]5(C)CC[C@H]6[C@H](C)CC[C@@H]([C@H]3C)[C@@]46OO5)cc12
InChIInChI=1S/C36H39ClFN3O9/c1-19-5-8-26-20(2)33(47-34-36(26)25(19)13-14-35(4,48-34)49-50-36)46-31(44)12-11-30(43)45-17-22-6-10-29-24(15-22)32(40-18-39-29)41(21(3)42)23-7-9-28(38)27(37)16-23/h6-7,9-10,15-16,18-20,25-26,33-34H,5,8,11-14,17H2,1-4H3/t19-,20-,25+,26+,33-,34-,35-,36-/m1/s1
InChIKeyUVMKBECDRRONTH-BCZWWMMMSA-N
MW712.17 g/mol
LogP6.68
Rot. Bonds8

About 1-O-[[4-(N-acetyl-3-chloro-4-fluoroanilino)quinazolin-6-yl]methyl] 4-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] butanedioate

1-O-[[4-(N-acetyl-3-chloro-4-fluoroanilino)quinazolin-6-yl]methyl] 4-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] butanedioate (PubChem CID 155519735) has the molecular formula C36H39ClFN3O9 and a molecular weight of 712.17 g/mol. Its IUPAC name is 1-O-[[4-(N-acetyl-3-chloro-4-fluoroanilino)quinazolin-6-yl]methyl] 4-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] butanedioate.

Molecular Properties

Compound Name1-O-[[4-(N-acetyl-3-chloro-4-fluoroanilino)quinazolin-6-yl]methyl] 4-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] butanedioate
PubChem CID155519735
Molecular FormulaC36H39ClFN3O9
Molecular Weight712.17 g/mol
Exact Mass711.24
IUPAC Name1-O-[[4-(N-acetyl-3-chloro-4-fluoroanilino)quinazolin-6-yl]methyl] 4-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] butanedioate
SMILESCC(=O)N(c1ccc(F)c(Cl)c1)c1ncnc2ccc(COC(=O)CCC(=O)O[C@@H]3O[C@@H]4O[C@@]5(C)CC[C@H]6[C@H](C)CC[C@@H]([C@H]3C)[C@@]46OO5)cc12
InChIInChI=1S/C36H39ClFN3O9/c1-19-5-8-26-20(2)33(47-34-36(26)25(19)13-14-35(4,48-34)49-50-36)46-31(44)12-11-30(43)45-17-22-6-10-29-24(15-22)32(40-18-39-29)41(21(3)42)23-7-9-28(38)27(37)16-23/h6-7,9-10,15-16,18-20,25-26,33-34H,5,8,11-14,17H2,1-4H3/t19-,20-,25+,26+,33-,34-,35-,36-/m1/s1
InChIKeyUVMKBECDRRONTH-BCZWWMMMSA-N
XLogP6.68
TPSA135.61 Ų
H-Bond Donors
H-Bond Acceptors11
Rotatable Bonds8
Heavy Atoms50
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500712.17
LogP ≤ 56.68
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

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

Analyze 1-O-[[4-(N-acetyl-3-chloro-4-fluoroanilino)quinazolin-6-yl]methyl] 4-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] butanedioate with MolForge

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Frequently Asked Questions

What is the IUPAC name of 1-O-[[4-(N-acetyl-3-chloro-4-fluoroanilino)quinazolin-6-yl]methyl] 4-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] butanedioate?
The IUPAC name of 1-O-[[4-(N-acetyl-3-chloro-4-fluoroanilino)quinazolin-6-yl]methyl] 4-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] butanedioate (CID 155519735) is 1-O-[[4-(N-acetyl-3-chloro-4-fluoroanilino)quinazolin-6-yl]methyl] 4-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] butanedioate.
What is the SMILES notation for 1-O-[[4-(N-acetyl-3-chloro-4-fluoroanilino)quinazolin-6-yl]methyl] 4-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] butanedioate?
The canonical SMILES for 1-O-[[4-(N-acetyl-3-chloro-4-fluoroanilino)quinazolin-6-yl]methyl] 4-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] butanedioate is CC(=O)N(c1ccc(F)c(Cl)c1)c1ncnc2ccc(COC(=O)CCC(=O)O[C@@H]3O[C@@H]4O[C@@]5(C)CC[C@H]6[C@H](C)CC[C@@H]([C@H]3C)[C@@]46OO5)cc12.
What is the InChIKey of 1-O-[[4-(N-acetyl-3-chloro-4-fluoroanilino)quinazolin-6-yl]methyl] 4-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] butanedioate?
The InChIKey is UVMKBECDRRONTH-BCZWWMMMSA-N. The full InChI is InChI=1S/C36H39ClFN3O9/c1-19-5-8-26-20(2)33(47-34-36(26)25(19)13-14-35(4,48-34)49-50-36)46-31(44)12-11-30(43)45-17-22-6-10-29-24(15-22)32(40-18-39-29)41(21(3)42)23-7-9-28(38)27(37)16-23/h6-7,9-10,15-16,18-20,25-26,33-34H,5,8,11-14,17H2,1-4H3/t19-,20-,25+,26+,33-,34-,35-,36-/m1/s1.
What are the key properties of 1-O-[[4-(N-acetyl-3-chloro-4-fluoroanilino)quinazolin-6-yl]methyl] 4-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] butanedioate?
1-O-[[4-(N-acetyl-3-chloro-4-fluoroanilino)quinazolin-6-yl]methyl] 4-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] butanedioate has a molecular weight of 712.17 g/mol, XLogP of 6.68, 8 rotatable bonds, 0 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 1-O-[[4-(N-acetyl-3-chloro-4-fluoroanilino)quinazolin-6-yl]methyl] 4-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] butanedioate is sourced from PubChem (CID 155519735), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).