2-[2-[2-[4-[6-chloro-8-fluoro-7-(2-fluoro-6-hydroxyphenyl)-2-methoxyquinazolin-4-yl]piperazine-1-carbonyl]prop-2-enoxy]-12-ethyl-8-(methoxymethyl)-9-oxo-11H-indolizino[1,2-b]quinolin-7-yl]-2-hydroxyacetaldehyde

C44H39ClF2N6O8 — CID 178153291

About 2-[2-[2-[4-[6-chloro-8-fluoro-7-(2-fluoro-6-hydroxyphenyl)-2-methoxyquinazolin-4-yl]piperazine-1-carbonyl]prop-2-enoxy]-12-ethyl-8-(methoxymethyl)-9-oxo-11H-indolizino[1,2-b]quinolin-7-yl]-2-hydroxyacetaldehyde

2-[2-[2-[4-[6-chloro-8-fluoro-7-(2-fluoro-6-hydroxyphenyl)-2-methoxyquinazolin-4-yl]piperazine-1-carbonyl]prop-2-enoxy]-12-ethyl-8-(methoxymethyl)-9-oxo-11H-indolizino[1,2-b]quinolin-7-yl]-2-hydroxyacetaldehyde (PubChem CID 178153291) has the molecular formula C44H39ClF2N6O8 and a molecular weight of 853.28 g/mol. Its IUPAC name is 2-[2-[2-[4-[6-chloro-8-fluoro-7-(2-fluoro-6-hydroxyphenyl)-2-methoxyquinazolin-4-yl]piperazine-1-carbonyl]prop-2-enoxy]-12-ethyl-8-(methoxymethyl)-9-oxo-11H-indolizino[1,2-b]quinolin-7-yl]-2-hydroxyacetaldehyde.

Molecular Properties

• Compound Name: 2-[2-[2-[4-[6-chloro-8-fluoro-7-(2-fluoro-6-hydroxyphenyl)-2-methoxyquinazolin-4-yl]piperazine-1-carbonyl]prop-2-enoxy]-12-ethyl-8-(methoxymethyl)-9-oxo-11H-indolizino[1,2-b]quinolin-7-yl]-2-hydroxyacetaldehyde
• PubChem CID: 178153291
• Molecular Formula: C44H39ClF2N6O8
• Molecular Weight: 853.28 g/mol
• Exact Mass: 852.25
• IUPAC Name: 2-[2-[2-[4-[6-chloro-8-fluoro-7-(2-fluoro-6-hydroxyphenyl)-2-methoxyquinazolin-4-yl]piperazine-1-carbonyl]prop-2-enoxy]-12-ethyl-8-(methoxymethyl)-9-oxo-11H-indolizino[1,2-b]quinolin-7-yl]-2-hydroxyacetaldehyde
• SMILES: C=C(COc1ccc2nc3c(c(CC)c2c1)Cn1c-3cc(C(O)C=O)c(COC)c1=O)C(=O)N1CCN(c2nc(OC)nc3c(F)c(-c4c(O)cccc4F)c(Cl)cc23)CC1
• InChI: InChI=1S/C44H39ClF2N6O8/c1-5-24-25-15-23(9-10-32(25)48-39-28(24)18-53-33(39)17-26(35(56)19-54)29(21-59-3)43(53)58)61-20-22(2)42(57)52-13-11-51(12-14-52)41-27-16-30(45)36(37-31(46)7-6-8-34(37)55)38(47)40(27)49-44(50-41)60-4/h6-10,15-17,19,35,55-56H,2,5,11-14,18,20-21H2,1,3-4H3
• InChIKey: VLKJMVHKDHTUFQ-UHFFFAOYSA-N
• XLogP: 5.91
• TPSA: 169.44 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 13
• Rotatable Bonds: 12
• Heavy Atoms: 61
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	853.28
LogP ≤ 5	5.91
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	13

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[2-[2-[4-[6-chloro-8-fluoro-7-(2-fluoro-6-hydroxyphenyl)-2-methoxyquinazolin-4-yl]piperazine-1-carbonyl]prop-2-enoxy]-12-ethyl-8-(methoxymethyl)-9-oxo-11H-indolizino[1,2-b]quinolin-7-yl]-2-hydroxyacetaldehyde?

The IUPAC name of 2-[2-[2-[4-[6-chloro-8-fluoro-7-(2-fluoro-6-hydroxyphenyl)-2-methoxyquinazolin-4-yl]piperazine-1-carbonyl]prop-2-enoxy]-12-ethyl-8-(methoxymethyl)-9-oxo-11H-indolizino[1,2-b]quinolin-7-yl]-2-hydroxyacetaldehyde (CID 178153291) is 2-[2-[2-[4-[6-chloro-8-fluoro-7-(2-fluoro-6-hydroxyphenyl)-2-methoxyquinazolin-4-yl]piperazine-1-carbonyl]prop-2-enoxy]-12-ethyl-8-(methoxymethyl)-9-oxo-11H-indolizino[1,2-b]quinolin-7-yl]-2-hydroxyacetaldehyde.

What is the SMILES notation for 2-[2-[2-[4-[6-chloro-8-fluoro-7-(2-fluoro-6-hydroxyphenyl)-2-methoxyquinazolin-4-yl]piperazine-1-carbonyl]prop-2-enoxy]-12-ethyl-8-(methoxymethyl)-9-oxo-11H-indolizino[1,2-b]quinolin-7-yl]-2-hydroxyacetaldehyde?

The canonical SMILES for 2-[2-[2-[4-[6-chloro-8-fluoro-7-(2-fluoro-6-hydroxyphenyl)-2-methoxyquinazolin-4-yl]piperazine-1-carbonyl]prop-2-enoxy]-12-ethyl-8-(methoxymethyl)-9-oxo-11H-indolizino[1,2-b]quinolin-7-yl]-2-hydroxyacetaldehyde is C=C(COc1ccc2nc3c(c(CC)c2c1)Cn1c-3cc(C(O)C=O)c(COC)c1=O)C(=O)N1CCN(c2nc(OC)nc3c(F)c(-c4c(O)cccc4F)c(Cl)cc23)CC1.

What is the InChIKey of 2-[2-[2-[4-[6-chloro-8-fluoro-7-(2-fluoro-6-hydroxyphenyl)-2-methoxyquinazolin-4-yl]piperazine-1-carbonyl]prop-2-enoxy]-12-ethyl-8-(methoxymethyl)-9-oxo-11H-indolizino[1,2-b]quinolin-7-yl]-2-hydroxyacetaldehyde?

The InChIKey is VLKJMVHKDHTUFQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C44H39ClF2N6O8/c1-5-24-25-15-23(9-10-32(25)48-39-28(24)18-53-33(39)17-26(35(56)19-54)29(21-59-3)43(53)58)61-20-22(2)42(57)52-13-11-51(12-14-52)41-27-16-30(45)36(37-31(46)7-6-8-34(37)55)38(47)40(27)49-44(50-41)60-4/h6-10,15-17,19,35,55-56H,2,5,11-14,18,20-21H2,1,3-4H3.

What are the key properties of 2-[2-[2-[4-[6-chloro-8-fluoro-7-(2-fluoro-6-hydroxyphenyl)-2-methoxyquinazolin-4-yl]piperazine-1-carbonyl]prop-2-enoxy]-12-ethyl-8-(methoxymethyl)-9-oxo-11H-indolizino[1,2-b]quinolin-7-yl]-2-hydroxyacetaldehyde?

2-[2-[2-[4-[6-chloro-8-fluoro-7-(2-fluoro-6-hydroxyphenyl)-2-methoxyquinazolin-4-yl]piperazine-1-carbonyl]prop-2-enoxy]-12-ethyl-8-(methoxymethyl)-9-oxo-11H-indolizino[1,2-b]quinolin-7-yl]-2-hydroxyacetaldehyde has a molecular weight of 853.28 g/mol, XLogP of 5.91, 12 rotatable bonds, 2 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[2-[2-[4-[6-chloro-8-fluoro-7-(2-fluoro-6-hydroxyphenyl)-2-methoxyquinazolin-4-yl]piperazine-1-carbonyl]prop-2-enoxy]-12-ethyl-8-(methoxymethyl)-9-oxo-11H-indolizino[1,2-b]quinolin-7-yl]-2-hydroxyacetaldehyde is sourced from PubChem (CID 178153291), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).