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

IUPAC1-[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)
SMILESC=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
InChIInChI=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
InChIKeyAGMXBKMNYCSWLR-UHFFFAOYSA-N
MW1985.78 g/mol
LogP19.47
Rot. Bonds16

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 Name1-[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 CID167533371
Molecular FormulaC105H90Cl4F4N16O12
Molecular Weight1985.78 g/mol
Exact Mass1982.56
IUPAC Name1-[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)
SMILESC=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
InChIInChI=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
InChIKeyAGMXBKMNYCSWLR-UHFFFAOYSA-N
XLogP19.47
TPSA315.16 Ų
H-Bond Donors4
H-Bond Acceptors24
Rotatable Bonds16
Heavy Atoms141
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001985.78
LogP ≤ 519.47
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1024

Computed Properties (RDKit)

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

Analyze 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) with MolForge

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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).