1-O-[[4-(N-acetyl-3-chloro-4-fluoroanilino)quinazolin-6-yl]methyl] 5-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] pentanedioate

C37H41ClFN3O9 — CID 155556525

IUPAC1-O-[[4-(N-acetyl-3-chloro-4-fluoroanilino)quinazolin-6-yl]methyl] 5-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] pentanedioate
SMILESCC(=O)N(c1ccc(F)c(Cl)c1)c1ncnc2ccc(COC(=O)CCCC(=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/C37H41ClFN3O9/c1-20-8-11-27-21(2)34(48-35-37(27)26(20)14-15-36(4,49-35)50-51-37)47-32(45)7-5-6-31(44)46-18-23-9-13-30-25(16-23)33(41-19-40-30)42(22(3)43)24-10-12-29(39)28(38)17-24/h9-10,12-13,16-17,19-21,26-27,34-35H,5-8,11,14-15,18H2,1-4H3/t20-,21-,26+,27+,34-,35-,36-,37-/m1/s1
InChIKeyHKIJYCYHHRCYOF-XNCGVLEZSA-N
MW726.20 g/mol
LogP7.07
Rot. Bonds9

About 1-O-[[4-(N-acetyl-3-chloro-4-fluoroanilino)quinazolin-6-yl]methyl] 5-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] pentanedioate

1-O-[[4-(N-acetyl-3-chloro-4-fluoroanilino)quinazolin-6-yl]methyl] 5-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] pentanedioate (PubChem CID 155556525) has the molecular formula C37H41ClFN3O9 and a molecular weight of 726.20 g/mol. Its IUPAC name is 1-O-[[4-(N-acetyl-3-chloro-4-fluoroanilino)quinazolin-6-yl]methyl] 5-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] pentanedioate.

Molecular Properties

Compound Name1-O-[[4-(N-acetyl-3-chloro-4-fluoroanilino)quinazolin-6-yl]methyl] 5-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] pentanedioate
PubChem CID155556525
Molecular FormulaC37H41ClFN3O9
Molecular Weight726.20 g/mol
Exact Mass725.25
IUPAC Name1-O-[[4-(N-acetyl-3-chloro-4-fluoroanilino)quinazolin-6-yl]methyl] 5-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] pentanedioate
SMILESCC(=O)N(c1ccc(F)c(Cl)c1)c1ncnc2ccc(COC(=O)CCCC(=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/C37H41ClFN3O9/c1-20-8-11-27-21(2)34(48-35-37(27)26(20)14-15-36(4,49-35)50-51-37)47-32(45)7-5-6-31(44)46-18-23-9-13-30-25(16-23)33(41-19-40-30)42(22(3)43)24-10-12-29(39)28(38)17-24/h9-10,12-13,16-17,19-21,26-27,34-35H,5-8,11,14-15,18H2,1-4H3/t20-,21-,26+,27+,34-,35-,36-,37-/m1/s1
InChIKeyHKIJYCYHHRCYOF-XNCGVLEZSA-N
XLogP7.07
TPSA135.61 Ų
H-Bond Donors
H-Bond Acceptors11
Rotatable Bonds9
Heavy Atoms51
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500726.20
LogP ≤ 57.07
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] 5-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] pentanedioate 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] 5-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] pentanedioate?
The IUPAC name of 1-O-[[4-(N-acetyl-3-chloro-4-fluoroanilino)quinazolin-6-yl]methyl] 5-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] pentanedioate (CID 155556525) is 1-O-[[4-(N-acetyl-3-chloro-4-fluoroanilino)quinazolin-6-yl]methyl] 5-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] pentanedioate.
What is the SMILES notation for 1-O-[[4-(N-acetyl-3-chloro-4-fluoroanilino)quinazolin-6-yl]methyl] 5-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] pentanedioate?
The canonical SMILES for 1-O-[[4-(N-acetyl-3-chloro-4-fluoroanilino)quinazolin-6-yl]methyl] 5-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] pentanedioate is CC(=O)N(c1ccc(F)c(Cl)c1)c1ncnc2ccc(COC(=O)CCCC(=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] 5-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] pentanedioate?
The InChIKey is HKIJYCYHHRCYOF-XNCGVLEZSA-N. The full InChI is InChI=1S/C37H41ClFN3O9/c1-20-8-11-27-21(2)34(48-35-37(27)26(20)14-15-36(4,49-35)50-51-37)47-32(45)7-5-6-31(44)46-18-23-9-13-30-25(16-23)33(41-19-40-30)42(22(3)43)24-10-12-29(39)28(38)17-24/h9-10,12-13,16-17,19-21,26-27,34-35H,5-8,11,14-15,18H2,1-4H3/t20-,21-,26+,27+,34-,35-,36-,37-/m1/s1.
What are the key properties of 1-O-[[4-(N-acetyl-3-chloro-4-fluoroanilino)quinazolin-6-yl]methyl] 5-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] pentanedioate?
1-O-[[4-(N-acetyl-3-chloro-4-fluoroanilino)quinazolin-6-yl]methyl] 5-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] pentanedioate has a molecular weight of 726.20 g/mol, XLogP of 7.07, 9 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] 5-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] pentanedioate is sourced from PubChem (CID 155556525), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).