4-(3-chloro-4-fluoroanilino)-N-[(1R)-1-phenyl-2-[[(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]oxy]ethyl]quinazoline-6-carboxamide

C38H40ClFN4O6 — CID 155553535

IUPAC4-(3-chloro-4-fluoroanilino)-N-[(1R)-1-phenyl-2-[[(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]oxy]ethyl]quinazoline-6-carboxamide
SMILESC[C@H]1[C@H](OC[C@H](NC(=O)c2ccc3ncnc(Nc4ccc(F)c(Cl)c4)c3c2)c2ccccc2)O[C@@H]2O[C@@]3(C)CC[C@H]4[C@H](C)CC[C@@H]1[C@@]24OO3
InChIInChI=1S/C38H40ClFN4O6/c1-21-9-12-28-22(2)35(47-36-38(28)27(21)15-16-37(3,48-36)49-50-38)46-19-32(23-7-5-4-6-8-23)44-34(45)24-10-14-31-26(17-24)33(42-20-41-31)43-25-11-13-30(40)29(39)18-25/h4-8,10-11,13-14,17-18,20-22,27-28,32,35-36H,9,12,15-16,19H2,1-3H3,(H,44,45)(H,41,42,43)/t21-,22-,27+,28+,32+,35-,36-,37-,38-/m1/s1
InChIKeyVCXPAIFSOHRPFX-QUMSMSOMSA-N
MW703.21 g/mol
LogP7.86
Rot. Bonds8

About 4-(3-chloro-4-fluoroanilino)-N-[(1R)-1-phenyl-2-[[(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]oxy]ethyl]quinazoline-6-carboxamide

4-(3-chloro-4-fluoroanilino)-N-[(1R)-1-phenyl-2-[[(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]oxy]ethyl]quinazoline-6-carboxamide (PubChem CID 155553535) has the molecular formula C38H40ClFN4O6 and a molecular weight of 703.21 g/mol. Its IUPAC name is 4-(3-chloro-4-fluoroanilino)-N-[(1R)-1-phenyl-2-[[(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]oxy]ethyl]quinazoline-6-carboxamide.

Molecular Properties

Compound Name4-(3-chloro-4-fluoroanilino)-N-[(1R)-1-phenyl-2-[[(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]oxy]ethyl]quinazoline-6-carboxamide
PubChem CID155553535
Molecular FormulaC38H40ClFN4O6
Molecular Weight703.21 g/mol
Exact Mass702.26
IUPAC Name4-(3-chloro-4-fluoroanilino)-N-[(1R)-1-phenyl-2-[[(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]oxy]ethyl]quinazoline-6-carboxamide
SMILESC[C@H]1[C@H](OC[C@H](NC(=O)c2ccc3ncnc(Nc4ccc(F)c(Cl)c4)c3c2)c2ccccc2)O[C@@H]2O[C@@]3(C)CC[C@H]4[C@H](C)CC[C@@H]1[C@@]24OO3
InChIInChI=1S/C38H40ClFN4O6/c1-21-9-12-28-22(2)35(47-36-38(28)27(21)15-16-37(3,48-36)49-50-38)46-19-32(23-7-5-4-6-8-23)44-34(45)24-10-14-31-26(17-24)33(42-20-41-31)43-25-11-13-30(40)29(39)18-25/h4-8,10-11,13-14,17-18,20-22,27-28,32,35-36H,9,12,15-16,19H2,1-3H3,(H,44,45)(H,41,42,43)/t21-,22-,27+,28+,32+,35-,36-,37-,38-/m1/s1
InChIKeyVCXPAIFSOHRPFX-QUMSMSOMSA-N
XLogP7.86
TPSA113.06 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms50
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500703.21
LogP ≤ 57.86
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

Analyze 4-(3-chloro-4-fluoroanilino)-N-[(1R)-1-phenyl-2-[[(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]oxy]ethyl]quinazoline-6-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of 4-(3-chloro-4-fluoroanilino)-N-[(1R)-1-phenyl-2-[[(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]oxy]ethyl]quinazoline-6-carboxamide?
The IUPAC name of 4-(3-chloro-4-fluoroanilino)-N-[(1R)-1-phenyl-2-[[(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]oxy]ethyl]quinazoline-6-carboxamide (CID 155553535) is 4-(3-chloro-4-fluoroanilino)-N-[(1R)-1-phenyl-2-[[(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]oxy]ethyl]quinazoline-6-carboxamide.
What is the SMILES notation for 4-(3-chloro-4-fluoroanilino)-N-[(1R)-1-phenyl-2-[[(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]oxy]ethyl]quinazoline-6-carboxamide?
The canonical SMILES for 4-(3-chloro-4-fluoroanilino)-N-[(1R)-1-phenyl-2-[[(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]oxy]ethyl]quinazoline-6-carboxamide is C[C@H]1[C@H](OC[C@H](NC(=O)c2ccc3ncnc(Nc4ccc(F)c(Cl)c4)c3c2)c2ccccc2)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 4-(3-chloro-4-fluoroanilino)-N-[(1R)-1-phenyl-2-[[(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]oxy]ethyl]quinazoline-6-carboxamide?
The InChIKey is VCXPAIFSOHRPFX-QUMSMSOMSA-N. The full InChI is InChI=1S/C38H40ClFN4O6/c1-21-9-12-28-22(2)35(47-36-38(28)27(21)15-16-37(3,48-36)49-50-38)46-19-32(23-7-5-4-6-8-23)44-34(45)24-10-14-31-26(17-24)33(42-20-41-31)43-25-11-13-30(40)29(39)18-25/h4-8,10-11,13-14,17-18,20-22,27-28,32,35-36H,9,12,15-16,19H2,1-3H3,(H,44,45)(H,41,42,43)/t21-,22-,27+,28+,32+,35-,36-,37-,38-/m1/s1.
What are the key properties of 4-(3-chloro-4-fluoroanilino)-N-[(1R)-1-phenyl-2-[[(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]oxy]ethyl]quinazoline-6-carboxamide?
4-(3-chloro-4-fluoroanilino)-N-[(1R)-1-phenyl-2-[[(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]oxy]ethyl]quinazoline-6-carboxamide has a molecular weight of 703.21 g/mol, XLogP of 7.86, 8 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(3-chloro-4-fluoroanilino)-N-[(1R)-1-phenyl-2-[[(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]oxy]ethyl]quinazoline-6-carboxamide is sourced from PubChem (CID 155553535), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).