[4-(4-bromo-2-fluoroanilino)-6-methoxyquinazolin-7-yl] 6-[4-[[[(17S,18S)-12-ethenyl-7-ethyl-20-(2-methoxy-2-oxoethyl)-18-(3-methoxy-3-oxopropyl)-3,8,13,17-tetramethyl-17,18,22,23-tetrahydroporphyrin-2-carbonyl]amino]methyl]triazol-1-yl]hexanoate

C60H63BrFN11O8 — CID 132578090

About [4-(4-bromo-2-fluoroanilino)-6-methoxyquinazolin-7-yl] 6-[4-[[[(17S,18S)-12-ethenyl-7-ethyl-20-(2-methoxy-2-oxoethyl)-18-(3-methoxy-3-oxopropyl)-3,8,13,17-tetramethyl-17,18,22,23-tetrahydroporphyrin-2-carbonyl]amino]methyl]triazol-1-yl]hexanoate

[4-(4-bromo-2-fluoroanilino)-6-methoxyquinazolin-7-yl] 6-[4-[[[(17S,18S)-12-ethenyl-7-ethyl-20-(2-methoxy-2-oxoethyl)-18-(3-methoxy-3-oxopropyl)-3,8,13,17-tetramethyl-17,18,22,23-tetrahydroporphyrin-2-carbonyl]amino]methyl]triazol-1-yl]hexanoate (PubChem CID 132578090) has the molecular formula C60H63BrFN11O8 and a molecular weight of 1165.13 g/mol. Its IUPAC name is [4-(4-bromo-2-fluoroanilino)-6-methoxyquinazolin-7-yl] 6-[4-[[[(17S,18S)-12-ethenyl-7-ethyl-20-(2-methoxy-2-oxoethyl)-18-(3-methoxy-3-oxopropyl)-3,8,13,17-tetramethyl-17,18,22,23-tetrahydroporphyrin-2-carbonyl]amino]methyl]triazol-1-yl]hexanoate.

Molecular Properties

• Compound Name: [4-(4-bromo-2-fluoroanilino)-6-methoxyquinazolin-7-yl] 6-[4-[[[(17S,18S)-12-ethenyl-7-ethyl-20-(2-methoxy-2-oxoethyl)-18-(3-methoxy-3-oxopropyl)-3,8,13,17-tetramethyl-17,18,22,23-tetrahydroporphyrin-2-carbonyl]amino]methyl]triazol-1-yl]hexanoate
• PubChem CID: 132578090
• Molecular Formula: C60H63BrFN11O8
• Molecular Weight: 1165.13 g/mol
• Exact Mass: 1163.40
• IUPAC Name: [4-(4-bromo-2-fluoroanilino)-6-methoxyquinazolin-7-yl] 6-[4-[[[(17S,18S)-12-ethenyl-7-ethyl-20-(2-methoxy-2-oxoethyl)-18-(3-methoxy-3-oxopropyl)-3,8,13,17-tetramethyl-17,18,22,23-tetrahydroporphyrin-2-carbonyl]amino]methyl]triazol-1-yl]hexanoate
• SMILES: C=Cc1c(C)c2cc3nc(c(CC(=O)OC)c4nc(cc5[nH]c(cc1[nH]2)c(C)c5CC)C(C)=C4C(=O)NCc1cn(CCCCCC(=O)Oc2cc4ncnc(Nc5ccc(Br)cc5F)c4cc2OC)nn1)[C@@H](CCC(=O)OC)[C@@H]3C
• InChI: InChI=1S/C60H63BrFN11O8/c1-10-37-31(3)44-24-46-33(5)39(17-19-53(74)79-8)57(68-46)41(23-55(76)80-9)58-56(34(6)47(69-58)26-50-38(11-2)32(4)45(67-50)25-49(37)66-44)60(77)63-28-36-29-73(72-71-36)20-14-12-13-15-54(75)81-52-27-48-40(22-51(52)78-7)59(65-30-64-48)70-43-18-16-35(61)21-42(43)62/h10,16,18,21-22,24-27,29-30,33,39,66-67H,1,11-15,17,19-20,23,28H2,2-9H3,(H,63,77)(H,64,65,70)/b44-24-,45-25-,46-24-,47-26-,49-25-,50-26-,57-41-,58-41-/t33-,39-/m0/s1
• InChIKey: MGEBOUTWSQSVIJ-YSBXWZSKSA-N
• XLogP: 11.29
• TPSA: 243.11 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 16
• Rotatable Bonds: 20
• Heavy Atoms: 81
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1165.13
LogP ≤ 5	11.29
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	16

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [4-(4-bromo-2-fluoroanilino)-6-methoxyquinazolin-7-yl] 6-[4-[[[(17S,18S)-12-ethenyl-7-ethyl-20-(2-methoxy-2-oxoethyl)-18-(3-methoxy-3-oxopropyl)-3,8,13,17-tetramethyl-17,18,22,23-tetrahydroporphyrin-2-carbonyl]amino]methyl]triazol-1-yl]hexanoate?

The IUPAC name of [4-(4-bromo-2-fluoroanilino)-6-methoxyquinazolin-7-yl] 6-[4-[[[(17S,18S)-12-ethenyl-7-ethyl-20-(2-methoxy-2-oxoethyl)-18-(3-methoxy-3-oxopropyl)-3,8,13,17-tetramethyl-17,18,22,23-tetrahydroporphyrin-2-carbonyl]amino]methyl]triazol-1-yl]hexanoate (CID 132578090) is [4-(4-bromo-2-fluoroanilino)-6-methoxyquinazolin-7-yl] 6-[4-[[[(17S,18S)-12-ethenyl-7-ethyl-20-(2-methoxy-2-oxoethyl)-18-(3-methoxy-3-oxopropyl)-3,8,13,17-tetramethyl-17,18,22,23-tetrahydroporphyrin-2-carbonyl]amino]methyl]triazol-1-yl]hexanoate.

What is the SMILES notation for [4-(4-bromo-2-fluoroanilino)-6-methoxyquinazolin-7-yl] 6-[4-[[[(17S,18S)-12-ethenyl-7-ethyl-20-(2-methoxy-2-oxoethyl)-18-(3-methoxy-3-oxopropyl)-3,8,13,17-tetramethyl-17,18,22,23-tetrahydroporphyrin-2-carbonyl]amino]methyl]triazol-1-yl]hexanoate?

The canonical SMILES for [4-(4-bromo-2-fluoroanilino)-6-methoxyquinazolin-7-yl] 6-[4-[[[(17S,18S)-12-ethenyl-7-ethyl-20-(2-methoxy-2-oxoethyl)-18-(3-methoxy-3-oxopropyl)-3,8,13,17-tetramethyl-17,18,22,23-tetrahydroporphyrin-2-carbonyl]amino]methyl]triazol-1-yl]hexanoate is C=Cc1c(C)c2cc3nc(c(CC(=O)OC)c4nc(cc5[nH]c(cc1[nH]2)c(C)c5CC)C(C)=C4C(=O)NCc1cn(CCCCCC(=O)Oc2cc4ncnc(Nc5ccc(Br)cc5F)c4cc2OC)nn1)[C@@H](CCC(=O)OC)[C@@H]3C.

What is the InChIKey of [4-(4-bromo-2-fluoroanilino)-6-methoxyquinazolin-7-yl] 6-[4-[[[(17S,18S)-12-ethenyl-7-ethyl-20-(2-methoxy-2-oxoethyl)-18-(3-methoxy-3-oxopropyl)-3,8,13,17-tetramethyl-17,18,22,23-tetrahydroporphyrin-2-carbonyl]amino]methyl]triazol-1-yl]hexanoate?

The InChIKey is MGEBOUTWSQSVIJ-YSBXWZSKSA-N. The full InChI is InChI=1S/C60H63BrFN11O8/c1-10-37-31(3)44-24-46-33(5)39(17-19-53(74)79-8)57(68-46)41(23-55(76)80-9)58-56(34(6)47(69-58)26-50-38(11-2)32(4)45(67-50)25-49(37)66-44)60(77)63-28-36-29-73(72-71-36)20-14-12-13-15-54(75)81-52-27-48-40(22-51(52)78-7)59(65-30-64-48)70-43-18-16-35(61)21-42(43)62/h10,16,18,21-22,24-27,29-30,33,39,66-67H,1,11-15,17,19-20,23,28H2,2-9H3,(H,63,77)(H,64,65,70)/b44-24-,45-25-,46-24-,47-26-,49-25-,50-26-,57-41-,58-41-/t33-,39-/m0/s1.

What are the key properties of [4-(4-bromo-2-fluoroanilino)-6-methoxyquinazolin-7-yl] 6-[4-[[[(17S,18S)-12-ethenyl-7-ethyl-20-(2-methoxy-2-oxoethyl)-18-(3-methoxy-3-oxopropyl)-3,8,13,17-tetramethyl-17,18,22,23-tetrahydroporphyrin-2-carbonyl]amino]methyl]triazol-1-yl]hexanoate?

[4-(4-bromo-2-fluoroanilino)-6-methoxyquinazolin-7-yl] 6-[4-[[[(17S,18S)-12-ethenyl-7-ethyl-20-(2-methoxy-2-oxoethyl)-18-(3-methoxy-3-oxopropyl)-3,8,13,17-tetramethyl-17,18,22,23-tetrahydroporphyrin-2-carbonyl]amino]methyl]triazol-1-yl]hexanoate has a molecular weight of 1165.13 g/mol, XLogP of 11.29, 20 rotatable bonds, 4 hydrogen bond donors, and 16 hydrogen bond acceptors.

Where does this data come from?

All data for [4-(4-bromo-2-fluoroanilino)-6-methoxyquinazolin-7-yl] 6-[4-[[[(17S,18S)-12-ethenyl-7-ethyl-20-(2-methoxy-2-oxoethyl)-18-(3-methoxy-3-oxopropyl)-3,8,13,17-tetramethyl-17,18,22,23-tetrahydroporphyrin-2-carbonyl]amino]methyl]triazol-1-yl]hexanoate is sourced from PubChem (CID 132578090), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).