1-O-[[4-(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

C35H39ClFN3O8 — CID 155555020

About 1-O-[[4-(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-(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 155555020) has the molecular formula C35H39ClFN3O8 and a molecular weight of 684.16 g/mol. Its IUPAC name is 1-O-[[4-(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 Name: 1-O-[[4-(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: 155555020
• Molecular Formula: C35H39ClFN3O8
• Molecular Weight: 684.16 g/mol
• Exact Mass: 683.24
• IUPAC Name: 1-O-[[4-(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
• SMILES: C[C@H]1[C@H](OC(=O)CCCC(=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
• InChI: InChI=1S/C35H39ClFN3O8/c1-19-7-10-25-20(2)32(45-33-35(25)24(19)13-14-34(3,46-33)47-48-35)44-30(42)6-4-5-29(41)43-17-21-8-12-28-23(15-21)31(39-18-38-28)40-22-9-11-27(37)26(36)16-22/h8-9,11-12,15-16,18-20,24-25,32-33H,4-7,10,13-14,17H2,1-3H3,(H,38,39,40)/t19-,20-,24+,25+,32-,33-,34-,35-/m1/s1
• InChIKey: IGHAUDOKHWDHEW-HKCBCEKVSA-N
• XLogP: 7.13
• TPSA: 127.33 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 11
• Rotatable Bonds: 9
• Heavy Atoms: 48
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	684.16
LogP ≤ 5	7.13
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 1-O-[[4-(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-(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 155555020) is 1-O-[[4-(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-(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-(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 C[C@H]1[C@H](OC(=O)CCCC(=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] 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 IGHAUDOKHWDHEW-HKCBCEKVSA-N. The full InChI is InChI=1S/C35H39ClFN3O8/c1-19-7-10-25-20(2)32(45-33-35(25)24(19)13-14-34(3,46-33)47-48-35)44-30(42)6-4-5-29(41)43-17-21-8-12-28-23(15-21)31(39-18-38-28)40-22-9-11-27(37)26(36)16-22/h8-9,11-12,15-16,18-20,24-25,32-33H,4-7,10,13-14,17H2,1-3H3,(H,38,39,40)/t19-,20-,24+,25+,32-,33-,34-,35-/m1/s1.

What are the key properties of 1-O-[[4-(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-(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 684.16 g/mol, XLogP of 7.13, 9 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] 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 155555020), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).