1-[4-[6-chloro-8-fluoro-7-(3-hydroxy-8-methylnaphthalen-1-yl)-2-methoxyquinazolin-4-yl]piperazin-1-yl]prop-2-en-1-one;tris(1-[4-[6-chloro-8-fluoro-7-(3-hydroxynaphthalen-1-yl)-2-methoxyquinazolin-4-yl]piperazin-1-yl]prop-2-en-1-one)

C105H90Cl4F4N16O12 — CID 167533371

About 1-[4-[6-chloro-8-fluoro-7-(3-hydroxy-8-methylnaphthalen-1-yl)-2-methoxyquinazolin-4-yl]piperazin-1-yl]prop-2-en-1-one;tris(1-[4-[6-chloro-8-fluoro-7-(3-hydroxynaphthalen-1-yl)-2-methoxyquinazolin-4-yl]piperazin-1-yl]prop-2-en-1-one)

1-[4-[6-chloro-8-fluoro-7-(3-hydroxy-8-methylnaphthalen-1-yl)-2-methoxyquinazolin-4-yl]piperazin-1-yl]prop-2-en-1-one;tris(1-[4-[6-chloro-8-fluoro-7-(3-hydroxynaphthalen-1-yl)-2-methoxyquinazolin-4-yl]piperazin-1-yl]prop-2-en-1-one) (PubChem CID 167533371) has the molecular formula C105H90Cl4F4N16O12 and a molecular weight of 1985.78 g/mol. Its IUPAC name is 1-[4-[6-chloro-8-fluoro-7-(3-hydroxy-8-methylnaphthalen-1-yl)-2-methoxyquinazolin-4-yl]piperazin-1-yl]prop-2-en-1-one;tris(1-[4-[6-chloro-8-fluoro-7-(3-hydroxynaphthalen-1-yl)-2-methoxyquinazolin-4-yl]piperazin-1-yl]prop-2-en-1-one).

Molecular Properties

• Compound Name: 1-[4-[6-chloro-8-fluoro-7-(3-hydroxy-8-methylnaphthalen-1-yl)-2-methoxyquinazolin-4-yl]piperazin-1-yl]prop-2-en-1-one;tris(1-[4-[6-chloro-8-fluoro-7-(3-hydroxynaphthalen-1-yl)-2-methoxyquinazolin-4-yl]piperazin-1-yl]prop-2-en-1-one)
• PubChem CID: 167533371
• Molecular Formula: C105H90Cl4F4N16O12
• Molecular Weight: 1985.78 g/mol
• Exact Mass: 1982.56
• IUPAC Name: 1-[4-[6-chloro-8-fluoro-7-(3-hydroxy-8-methylnaphthalen-1-yl)-2-methoxyquinazolin-4-yl]piperazin-1-yl]prop-2-en-1-one;tris(1-[4-[6-chloro-8-fluoro-7-(3-hydroxynaphthalen-1-yl)-2-methoxyquinazolin-4-yl]piperazin-1-yl]prop-2-en-1-one)
• SMILES: C=CC(=O)N1CCN(c2nc(OC)nc3c(F)c(-c4cc(O)cc5cccc(C)c45)c(Cl)cc23)CC1.C=CC(=O)N1CCN(c2nc(OC)nc3c(F)c(-c4cc(O)cc5ccccc45)c(Cl)cc23)CC1.C=CC(=O)N1CCN(c2nc(OC)nc3c(F)c(-c4cc(O)cc5ccccc45)c(Cl)cc23)CC1.C=CC(=O)N1CCN(c2nc(OC)nc3c(F)c(-c4cc(O)cc5ccccc45)c(Cl)cc23)CC1
• InChI: InChI=1S/C27H24ClFN4O3.3C26H22ClFN4O3/c1-4-21(35)32-8-10-33(11-9-32)26-19-14-20(28)23(24(29)25(19)30-27(31-26)36-3)18-13-17(34)12-16-7-5-6-15(2)22(16)18;3*1-3-21(34)31-8-10-32(11-9-31)25-19-14-20(27)22(23(28)24(19)29-26(30-25)35-2)18-13-16(33)12-15-6-4-5-7-17(15)18/h4-7,12-14,34H,1,8-11H2,2-3H3;3*3-7,12-14,33H,1,8-11H2,2H3
• InChIKey: AGMXBKMNYCSWLR-UHFFFAOYSA-N
• XLogP: 19.47
• TPSA: 315.16 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 24
• Rotatable Bonds: 16
• Heavy Atoms: 141
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1985.78
LogP ≤ 5	19.47
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	24

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 1-[4-[6-chloro-8-fluoro-7-(3-hydroxy-8-methylnaphthalen-1-yl)-2-methoxyquinazolin-4-yl]piperazin-1-yl]prop-2-en-1-one;tris(1-[4-[6-chloro-8-fluoro-7-(3-hydroxynaphthalen-1-yl)-2-methoxyquinazolin-4-yl]piperazin-1-yl]prop-2-en-1-one)?

The IUPAC name of 1-[4-[6-chloro-8-fluoro-7-(3-hydroxy-8-methylnaphthalen-1-yl)-2-methoxyquinazolin-4-yl]piperazin-1-yl]prop-2-en-1-one;tris(1-[4-[6-chloro-8-fluoro-7-(3-hydroxynaphthalen-1-yl)-2-methoxyquinazolin-4-yl]piperazin-1-yl]prop-2-en-1-one) (CID 167533371) is 1-[4-[6-chloro-8-fluoro-7-(3-hydroxy-8-methylnaphthalen-1-yl)-2-methoxyquinazolin-4-yl]piperazin-1-yl]prop-2-en-1-one;tris(1-[4-[6-chloro-8-fluoro-7-(3-hydroxynaphthalen-1-yl)-2-methoxyquinazolin-4-yl]piperazin-1-yl]prop-2-en-1-one).

What is the SMILES notation for 1-[4-[6-chloro-8-fluoro-7-(3-hydroxy-8-methylnaphthalen-1-yl)-2-methoxyquinazolin-4-yl]piperazin-1-yl]prop-2-en-1-one;tris(1-[4-[6-chloro-8-fluoro-7-(3-hydroxynaphthalen-1-yl)-2-methoxyquinazolin-4-yl]piperazin-1-yl]prop-2-en-1-one)?

The canonical SMILES for 1-[4-[6-chloro-8-fluoro-7-(3-hydroxy-8-methylnaphthalen-1-yl)-2-methoxyquinazolin-4-yl]piperazin-1-yl]prop-2-en-1-one;tris(1-[4-[6-chloro-8-fluoro-7-(3-hydroxynaphthalen-1-yl)-2-methoxyquinazolin-4-yl]piperazin-1-yl]prop-2-en-1-one) is C=CC(=O)N1CCN(c2nc(OC)nc3c(F)c(-c4cc(O)cc5cccc(C)c45)c(Cl)cc23)CC1.C=CC(=O)N1CCN(c2nc(OC)nc3c(F)c(-c4cc(O)cc5ccccc45)c(Cl)cc23)CC1.C=CC(=O)N1CCN(c2nc(OC)nc3c(F)c(-c4cc(O)cc5ccccc45)c(Cl)cc23)CC1.C=CC(=O)N1CCN(c2nc(OC)nc3c(F)c(-c4cc(O)cc5ccccc45)c(Cl)cc23)CC1.

What is the InChIKey of 1-[4-[6-chloro-8-fluoro-7-(3-hydroxy-8-methylnaphthalen-1-yl)-2-methoxyquinazolin-4-yl]piperazin-1-yl]prop-2-en-1-one;tris(1-[4-[6-chloro-8-fluoro-7-(3-hydroxynaphthalen-1-yl)-2-methoxyquinazolin-4-yl]piperazin-1-yl]prop-2-en-1-one)?

The InChIKey is AGMXBKMNYCSWLR-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H24ClFN4O3.3C26H22ClFN4O3/c1-4-21(35)32-8-10-33(11-9-32)26-19-14-20(28)23(24(29)25(19)30-27(31-26)36-3)18-13-17(34)12-16-7-5-6-15(2)22(16)18;3*1-3-21(34)31-8-10-32(11-9-31)25-19-14-20(27)22(23(28)24(19)29-26(30-25)35-2)18-13-16(33)12-15-6-4-5-7-17(15)18/h4-7,12-14,34H,1,8-11H2,2-3H3;3*3-7,12-14,33H,1,8-11H2,2H3.

What are the key properties of 1-[4-[6-chloro-8-fluoro-7-(3-hydroxy-8-methylnaphthalen-1-yl)-2-methoxyquinazolin-4-yl]piperazin-1-yl]prop-2-en-1-one;tris(1-[4-[6-chloro-8-fluoro-7-(3-hydroxynaphthalen-1-yl)-2-methoxyquinazolin-4-yl]piperazin-1-yl]prop-2-en-1-one)?

1-[4-[6-chloro-8-fluoro-7-(3-hydroxy-8-methylnaphthalen-1-yl)-2-methoxyquinazolin-4-yl]piperazin-1-yl]prop-2-en-1-one;tris(1-[4-[6-chloro-8-fluoro-7-(3-hydroxynaphthalen-1-yl)-2-methoxyquinazolin-4-yl]piperazin-1-yl]prop-2-en-1-one) has a molecular weight of 1985.78 g/mol, XLogP of 19.47, 16 rotatable bonds, 4 hydrogen bond donors, and 24 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[4-[6-chloro-8-fluoro-7-(3-hydroxy-8-methylnaphthalen-1-yl)-2-methoxyquinazolin-4-yl]piperazin-1-yl]prop-2-en-1-one;tris(1-[4-[6-chloro-8-fluoro-7-(3-hydroxynaphthalen-1-yl)-2-methoxyquinazolin-4-yl]piperazin-1-yl]prop-2-en-1-one) is sourced from PubChem (CID 167533371), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).