1-O-[[4-(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

C34H37ClFN3O8 — CID 155562226

IUPAC1-O-[[4-(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
SMILESC[C@H]1[C@H](OC(=O)CCC(=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/C34H37ClFN3O8/c1-18-4-7-24-19(2)31(44-32-34(24)23(18)12-13-33(3,45-32)46-47-34)43-29(41)11-10-28(40)42-16-20-5-9-27-22(14-20)30(38-17-37-27)39-21-6-8-26(36)25(35)15-21/h5-6,8-9,14-15,17-19,23-24,31-32H,4,7,10-13,16H2,1-3H3,(H,37,38,39)/t18-,19-,23+,24+,31-,32-,33-,34-/m1/s1
InChIKeyDIOMMBFVIMPVMV-ZPKFVELUSA-N
MW670.13 g/mol
LogP6.74
Rot. Bonds8

About 1-O-[[4-(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-(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 155562226) has the molecular formula C34H37ClFN3O8 and a molecular weight of 670.13 g/mol. Its IUPAC name is 1-O-[[4-(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-(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 CID155562226
Molecular FormulaC34H37ClFN3O8
Molecular Weight670.13 g/mol
Exact Mass669.23
IUPAC Name1-O-[[4-(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
SMILESC[C@H]1[C@H](OC(=O)CCC(=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/C34H37ClFN3O8/c1-18-4-7-24-19(2)31(44-32-34(24)23(18)12-13-33(3,45-32)46-47-34)43-29(41)11-10-28(40)42-16-20-5-9-27-22(14-20)30(38-17-37-27)39-21-6-8-26(36)25(35)15-21/h5-6,8-9,14-15,17-19,23-24,31-32H,4,7,10-13,16H2,1-3H3,(H,37,38,39)/t18-,19-,23+,24+,31-,32-,33-,34-/m1/s1
InChIKeyDIOMMBFVIMPVMV-ZPKFVELUSA-N
XLogP6.74
TPSA127.33 Ų
H-Bond Donors1
H-Bond Acceptors11
Rotatable Bonds8
Heavy Atoms47
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500670.13
LogP ≤ 56.74
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

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

Analyze 1-O-[[4-(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-(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-(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 155562226) is 1-O-[[4-(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-(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-(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 C[C@H]1[C@H](OC(=O)CCC(=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] 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 DIOMMBFVIMPVMV-ZPKFVELUSA-N. The full InChI is InChI=1S/C34H37ClFN3O8/c1-18-4-7-24-19(2)31(44-32-34(24)23(18)12-13-33(3,45-32)46-47-34)43-29(41)11-10-28(40)42-16-20-5-9-27-22(14-20)30(38-17-37-27)39-21-6-8-26(36)25(35)15-21/h5-6,8-9,14-15,17-19,23-24,31-32H,4,7,10-13,16H2,1-3H3,(H,37,38,39)/t18-,19-,23+,24+,31-,32-,33-,34-/m1/s1.
What are the key properties of 1-O-[[4-(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-(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 670.13 g/mol, XLogP of 6.74, 8 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] 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 155562226), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).