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Tert-butyl 4-[6-chloro-8-fluoro-7-(2-methoxy-6-methylphenyl)quinazolin-4-yl]piperazine-1-carboxylate

C25H28ClFN4O3 — CID 156527886

Data last refreshed: (MolForge compound catalog, from PubChem)

IUPACtert-butyl 4-[6-chloro-8-fluoro-7-(2-methoxy-6-methylphenyl)quinazolin-4-yl]piperazine-1-carboxylate
SMILESCOc1cccc(C)c1-c1c(Cl)cc2c(N3CCN(C(=O)OC(C)(C)C)CC3)ncnc2c1F
InChIInChI=1S/C25H28ClFN4O3/c1-15-7-6-8-18(33-5)19(15)20-17(26)13-16-22(21(20)27)28-14-29-23(16)30-9-11-31(12-10-30)24(32)34-25(2,3)4/h6-8,13-14H,9-12H2,1-5H3
InChIKeyPAKDRMJKWQOFSH-UHFFFAOYSA-N
MW486.98 g/mol
LogP5.46
Rot. Bonds3

About Tert-butyl 4-[6-chloro-8-fluoro-7-(2-methoxy-6-methylphenyl)quinazolin-4-yl]piperazine-1-carboxylate

Tert-butyl 4-[6-chloro-8-fluoro-7-(2-methoxy-6-methylphenyl)quinazolin-4-yl]piperazine-1-carboxylate (PubChem CID 156527886) has the molecular formula C25H28ClFN4O3 and a molecular weight of 486.98 g/mol. Its IUPAC name is tert-butyl 4-[6-chloro-8-fluoro-7-(2-methoxy-6-methylphenyl)quinazolin-4-yl]piperazine-1-carboxylate.

Molecular Properties

Compound NameTert-butyl 4-[6-chloro-8-fluoro-7-(2-methoxy-6-methylphenyl)quinazolin-4-yl]piperazine-1-carboxylate
PubChem CID156527886
Molecular FormulaC25H28ClFN4O3
Molecular Weight486.98 g/mol
Exact Mass486.18
IUPAC Nametert-butyl 4-[6-chloro-8-fluoro-7-(2-methoxy-6-methylphenyl)quinazolin-4-yl]piperazine-1-carboxylate
SMILESCOc1cccc(C)c1-c1c(Cl)cc2c(N3CCN(C(=O)OC(C)(C)C)CC3)ncnc2c1F
InChIInChI=1S/C25H28ClFN4O3/c1-15-7-6-8-18(33-5)19(15)20-17(26)13-16-22(21(20)27)28-14-29-23(16)30-9-11-31(12-10-30)24(32)34-25(2,3)4/h6-8,13-14H,9-12H2,1-5H3
InChIKeyPAKDRMJKWQOFSH-UHFFFAOYSA-N
XLogP5.46
TPSA67.79 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500486.98
LogP ≤ 55.46
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of Tert-butyl 4-[6-chloro-8-fluoro-7-(2-methoxy-6-methylphenyl)quinazolin-4-yl]piperazine-1-carboxylate?
The IUPAC name of Tert-butyl 4-[6-chloro-8-fluoro-7-(2-methoxy-6-methylphenyl)quinazolin-4-yl]piperazine-1-carboxylate (CID 156527886) is tert-butyl 4-[6-chloro-8-fluoro-7-(2-methoxy-6-methylphenyl)quinazolin-4-yl]piperazine-1-carboxylate.
What is the SMILES notation for Tert-butyl 4-[6-chloro-8-fluoro-7-(2-methoxy-6-methylphenyl)quinazolin-4-yl]piperazine-1-carboxylate?
The canonical SMILES for Tert-butyl 4-[6-chloro-8-fluoro-7-(2-methoxy-6-methylphenyl)quinazolin-4-yl]piperazine-1-carboxylate is COc1cccc(C)c1-c1c(Cl)cc2c(N3CCN(C(=O)OC(C)(C)C)CC3)ncnc2c1F.
What is the InChIKey of Tert-butyl 4-[6-chloro-8-fluoro-7-(2-methoxy-6-methylphenyl)quinazolin-4-yl]piperazine-1-carboxylate?
The InChIKey is PAKDRMJKWQOFSH-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H28ClFN4O3/c1-15-7-6-8-18(33-5)19(15)20-17(26)13-16-22(21(20)27)28-14-29-23(16)30-9-11-31(12-10-30)24(32)34-25(2,3)4/h6-8,13-14H,9-12H2,1-5H3.
What are the key properties of Tert-butyl 4-[6-chloro-8-fluoro-7-(2-methoxy-6-methylphenyl)quinazolin-4-yl]piperazine-1-carboxylate?
Tert-butyl 4-[6-chloro-8-fluoro-7-(2-methoxy-6-methylphenyl)quinazolin-4-yl]piperazine-1-carboxylate has a molecular weight of 486.98 g/mol, XLogP of 5.46, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for Tert-butyl 4-[6-chloro-8-fluoro-7-(2-methoxy-6-methylphenyl)quinazolin-4-yl]piperazine-1-carboxylate is sourced from PubChem (CID 156527886), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

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