1-O-[[4-(N-acetyl-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

C38H43ClFN3O9 — CID 155531032

IUPAC1-O-[[4-(N-acetyl-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
SMILESCC(=O)N(c1ccc(F)c(Cl)c1)c1ncnc2ccc(COC(=O)CCCCC(=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/C38H43ClFN3O9/c1-21-9-12-28-22(2)35(49-36-38(28)27(21)15-16-37(4,50-36)51-52-38)48-33(46)8-6-5-7-32(45)47-19-24-10-14-31-26(17-24)34(42-20-41-31)43(23(3)44)25-11-13-30(40)29(39)18-25/h10-11,13-14,17-18,20-22,27-28,35-36H,5-9,12,15-16,19H2,1-4H3/t21-,22-,27+,28+,35-,36-,37-,38-/m1/s1
InChIKeyREJDDZDMIGAJKU-UHYIFUBKSA-N
MW740.23 g/mol
LogP7.46
Rot. Bonds10

About 1-O-[[4-(N-acetyl-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-(N-acetyl-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 155531032) has the molecular formula C38H43ClFN3O9 and a molecular weight of 740.23 g/mol. Its IUPAC name is 1-O-[[4-(N-acetyl-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-(N-acetyl-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 CID155531032
Molecular FormulaC38H43ClFN3O9
Molecular Weight740.23 g/mol
Exact Mass739.27
IUPAC Name1-O-[[4-(N-acetyl-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
SMILESCC(=O)N(c1ccc(F)c(Cl)c1)c1ncnc2ccc(COC(=O)CCCCC(=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/C38H43ClFN3O9/c1-21-9-12-28-22(2)35(49-36-38(28)27(21)15-16-37(4,50-36)51-52-38)48-33(46)8-6-5-7-32(45)47-19-24-10-14-31-26(17-24)34(42-20-41-31)43(23(3)44)25-11-13-30(40)29(39)18-25/h10-11,13-14,17-18,20-22,27-28,35-36H,5-9,12,15-16,19H2,1-4H3/t21-,22-,27+,28+,35-,36-,37-,38-/m1/s1
InChIKeyREJDDZDMIGAJKU-UHYIFUBKSA-N
XLogP7.46
TPSA135.61 Ų
H-Bond Donors
H-Bond Acceptors11
Rotatable Bonds10
Heavy Atoms52
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500740.23
LogP ≤ 57.46
H-Bond Donors ≤ 50
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-(N-acetyl-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-(N-acetyl-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-(N-acetyl-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 155531032) is 1-O-[[4-(N-acetyl-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-(N-acetyl-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-(N-acetyl-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 CC(=O)N(c1ccc(F)c(Cl)c1)c1ncnc2ccc(COC(=O)CCCCC(=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] 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 REJDDZDMIGAJKU-UHYIFUBKSA-N. The full InChI is InChI=1S/C38H43ClFN3O9/c1-21-9-12-28-22(2)35(49-36-38(28)27(21)15-16-37(4,50-36)51-52-38)48-33(46)8-6-5-7-32(45)47-19-24-10-14-31-26(17-24)34(42-20-41-31)43(23(3)44)25-11-13-30(40)29(39)18-25/h10-11,13-14,17-18,20-22,27-28,35-36H,5-9,12,15-16,19H2,1-4H3/t21-,22-,27+,28+,35-,36-,37-,38-/m1/s1.
What are the key properties of 1-O-[[4-(N-acetyl-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-(N-acetyl-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 740.23 g/mol, XLogP of 7.46, 10 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] 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 155531032), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).