[4-(N-acetyl-3-chloro-4-fluoroanilino)quinazolin-6-yl]methyl 5-oxo-5-[[(1R,4S,5R,8S,9R,10R,12R,13R)-1,5,9-trimethyl-11,14,15,16-tetraoxatetracyclo[10.3.1.04,13.08,13]hexadecan-10-yl]amino]pentanoate

C37H42ClFN4O8 — CID 155513344

IUPAC[4-(N-acetyl-3-chloro-4-fluoroanilino)quinazolin-6-yl]methyl 5-oxo-5-[[(1R,4S,5R,8S,9R,10R,12R,13R)-1,5,9-trimethyl-11,14,15,16-tetraoxatetracyclo[10.3.1.04,13.08,13]hexadecan-10-yl]amino]pentanoate
SMILESCC(=O)N(c1ccc(F)c(Cl)c1)c1ncnc2ccc(COC(=O)CCCC(=O)N[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/C37H42ClFN4O8/c1-20-8-11-27-21(2)34(48-35-37(27)26(20)14-15-36(4,49-35)50-51-37)42-31(45)6-5-7-32(46)47-18-23-9-13-30-25(16-23)33(41-19-40-30)43(22(3)44)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,(H,42,45)/t20-,21-,26+,27+,34-,35-,36-,37-/m1/s1
InChIKeyHVAYCFJIPIRVPU-XNCGVLEZSA-N
MW725.21 g/mol
LogP6.64
Rot. Bonds9

About [4-(N-acetyl-3-chloro-4-fluoroanilino)quinazolin-6-yl]methyl 5-oxo-5-[[(1R,4S,5R,8S,9R,10R,12R,13R)-1,5,9-trimethyl-11,14,15,16-tetraoxatetracyclo[10.3.1.04,13.08,13]hexadecan-10-yl]amino]pentanoate

[4-(N-acetyl-3-chloro-4-fluoroanilino)quinazolin-6-yl]methyl 5-oxo-5-[[(1R,4S,5R,8S,9R,10R,12R,13R)-1,5,9-trimethyl-11,14,15,16-tetraoxatetracyclo[10.3.1.04,13.08,13]hexadecan-10-yl]amino]pentanoate (PubChem CID 155513344) has the molecular formula C37H42ClFN4O8 and a molecular weight of 725.21 g/mol. Its IUPAC name is [4-(N-acetyl-3-chloro-4-fluoroanilino)quinazolin-6-yl]methyl 5-oxo-5-[[(1R,4S,5R,8S,9R,10R,12R,13R)-1,5,9-trimethyl-11,14,15,16-tetraoxatetracyclo[10.3.1.04,13.08,13]hexadecan-10-yl]amino]pentanoate.

Molecular Properties

Compound Name[4-(N-acetyl-3-chloro-4-fluoroanilino)quinazolin-6-yl]methyl 5-oxo-5-[[(1R,4S,5R,8S,9R,10R,12R,13R)-1,5,9-trimethyl-11,14,15,16-tetraoxatetracyclo[10.3.1.04,13.08,13]hexadecan-10-yl]amino]pentanoate
PubChem CID155513344
Molecular FormulaC37H42ClFN4O8
Molecular Weight725.21 g/mol
Exact Mass724.27
IUPAC Name[4-(N-acetyl-3-chloro-4-fluoroanilino)quinazolin-6-yl]methyl 5-oxo-5-[[(1R,4S,5R,8S,9R,10R,12R,13R)-1,5,9-trimethyl-11,14,15,16-tetraoxatetracyclo[10.3.1.04,13.08,13]hexadecan-10-yl]amino]pentanoate
SMILESCC(=O)N(c1ccc(F)c(Cl)c1)c1ncnc2ccc(COC(=O)CCCC(=O)N[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/C37H42ClFN4O8/c1-20-8-11-27-21(2)34(48-35-37(27)26(20)14-15-36(4,49-35)50-51-37)42-31(45)6-5-7-32(46)47-18-23-9-13-30-25(16-23)33(41-19-40-30)43(22(3)44)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,(H,42,45)/t20-,21-,26+,27+,34-,35-,36-,37-/m1/s1
InChIKeyHVAYCFJIPIRVPU-XNCGVLEZSA-N
XLogP6.64
TPSA138.41 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds9
Heavy Atoms51
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500725.21
LogP ≤ 56.64
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

Analyze [4-(N-acetyl-3-chloro-4-fluoroanilino)quinazolin-6-yl]methyl 5-oxo-5-[[(1R,4S,5R,8S,9R,10R,12R,13R)-1,5,9-trimethyl-11,14,15,16-tetraoxatetracyclo[10.3.1.04,13.08,13]hexadecan-10-yl]amino]pentanoate with MolForge

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Frequently Asked Questions

What is the IUPAC name of [4-(N-acetyl-3-chloro-4-fluoroanilino)quinazolin-6-yl]methyl 5-oxo-5-[[(1R,4S,5R,8S,9R,10R,12R,13R)-1,5,9-trimethyl-11,14,15,16-tetraoxatetracyclo[10.3.1.04,13.08,13]hexadecan-10-yl]amino]pentanoate?
The IUPAC name of [4-(N-acetyl-3-chloro-4-fluoroanilino)quinazolin-6-yl]methyl 5-oxo-5-[[(1R,4S,5R,8S,9R,10R,12R,13R)-1,5,9-trimethyl-11,14,15,16-tetraoxatetracyclo[10.3.1.04,13.08,13]hexadecan-10-yl]amino]pentanoate (CID 155513344) is [4-(N-acetyl-3-chloro-4-fluoroanilino)quinazolin-6-yl]methyl 5-oxo-5-[[(1R,4S,5R,8S,9R,10R,12R,13R)-1,5,9-trimethyl-11,14,15,16-tetraoxatetracyclo[10.3.1.04,13.08,13]hexadecan-10-yl]amino]pentanoate.
What is the SMILES notation for [4-(N-acetyl-3-chloro-4-fluoroanilino)quinazolin-6-yl]methyl 5-oxo-5-[[(1R,4S,5R,8S,9R,10R,12R,13R)-1,5,9-trimethyl-11,14,15,16-tetraoxatetracyclo[10.3.1.04,13.08,13]hexadecan-10-yl]amino]pentanoate?
The canonical SMILES for [4-(N-acetyl-3-chloro-4-fluoroanilino)quinazolin-6-yl]methyl 5-oxo-5-[[(1R,4S,5R,8S,9R,10R,12R,13R)-1,5,9-trimethyl-11,14,15,16-tetraoxatetracyclo[10.3.1.04,13.08,13]hexadecan-10-yl]amino]pentanoate is CC(=O)N(c1ccc(F)c(Cl)c1)c1ncnc2ccc(COC(=O)CCCC(=O)N[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 [4-(N-acetyl-3-chloro-4-fluoroanilino)quinazolin-6-yl]methyl 5-oxo-5-[[(1R,4S,5R,8S,9R,10R,12R,13R)-1,5,9-trimethyl-11,14,15,16-tetraoxatetracyclo[10.3.1.04,13.08,13]hexadecan-10-yl]amino]pentanoate?
The InChIKey is HVAYCFJIPIRVPU-XNCGVLEZSA-N. The full InChI is InChI=1S/C37H42ClFN4O8/c1-20-8-11-27-21(2)34(48-35-37(27)26(20)14-15-36(4,49-35)50-51-37)42-31(45)6-5-7-32(46)47-18-23-9-13-30-25(16-23)33(41-19-40-30)43(22(3)44)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,(H,42,45)/t20-,21-,26+,27+,34-,35-,36-,37-/m1/s1.
What are the key properties of [4-(N-acetyl-3-chloro-4-fluoroanilino)quinazolin-6-yl]methyl 5-oxo-5-[[(1R,4S,5R,8S,9R,10R,12R,13R)-1,5,9-trimethyl-11,14,15,16-tetraoxatetracyclo[10.3.1.04,13.08,13]hexadecan-10-yl]amino]pentanoate?
[4-(N-acetyl-3-chloro-4-fluoroanilino)quinazolin-6-yl]methyl 5-oxo-5-[[(1R,4S,5R,8S,9R,10R,12R,13R)-1,5,9-trimethyl-11,14,15,16-tetraoxatetracyclo[10.3.1.04,13.08,13]hexadecan-10-yl]amino]pentanoate has a molecular weight of 725.21 g/mol, XLogP of 6.64, 9 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(N-acetyl-3-chloro-4-fluoroanilino)quinazolin-6-yl]methyl 5-oxo-5-[[(1R,4S,5R,8S,9R,10R,12R,13R)-1,5,9-trimethyl-11,14,15,16-tetraoxatetracyclo[10.3.1.04,13.08,13]hexadecan-10-yl]amino]pentanoate is sourced from PubChem (CID 155513344), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).