tert-butyl 4-[6-chloro-7-(2-fluoro-6-methoxyphenyl)-2-oxo-1-(2-propan-2-ylphenyl)quinazolin-4-yl]piperazine-1-carboxylate

C33H36ClFN4O4 — CID 135148929

IUPACtert-butyl 4-[6-chloro-7-(2-fluoro-6-methoxyphenyl)-2-oxo-1-(2-propan-2-ylphenyl)quinazolin-4-yl]piperazine-1-carboxylate
SMILESCOc1cccc(F)c1-c1cc2c(cc1Cl)c(N1CCN(C(=O)OC(C)(C)C)CC1)nc(=O)n2-c1ccccc1C(C)C
InChIInChI=1S/C33H36ClFN4O4/c1-20(2)21-10-7-8-12-26(21)39-27-19-22(29-25(35)11-9-13-28(29)42-6)24(34)18-23(27)30(36-31(39)40)37-14-16-38(17-15-37)32(41)43-33(3,4)5/h7-13,18-20H,14-17H2,1-6H3
InChIKeyHAYJMTAWTOZRQC-UHFFFAOYSA-N
MW607.13 g/mol
LogP7.03
Rot. Bonds5

About tert-butyl 4-[6-chloro-7-(2-fluoro-6-methoxyphenyl)-2-oxo-1-(2-propan-2-ylphenyl)quinazolin-4-yl]piperazine-1-carboxylate

tert-butyl 4-[6-chloro-7-(2-fluoro-6-methoxyphenyl)-2-oxo-1-(2-propan-2-ylphenyl)quinazolin-4-yl]piperazine-1-carboxylate (PubChem CID 135148929) has the molecular formula C33H36ClFN4O4 and a molecular weight of 607.13 g/mol. Its IUPAC name is tert-butyl 4-[6-chloro-7-(2-fluoro-6-methoxyphenyl)-2-oxo-1-(2-propan-2-ylphenyl)quinazolin-4-yl]piperazine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-[6-chloro-7-(2-fluoro-6-methoxyphenyl)-2-oxo-1-(2-propan-2-ylphenyl)quinazolin-4-yl]piperazine-1-carboxylate
PubChem CID135148929
Molecular FormulaC33H36ClFN4O4
Molecular Weight607.13 g/mol
Exact Mass606.24
IUPAC Nametert-butyl 4-[6-chloro-7-(2-fluoro-6-methoxyphenyl)-2-oxo-1-(2-propan-2-ylphenyl)quinazolin-4-yl]piperazine-1-carboxylate
SMILESCOc1cccc(F)c1-c1cc2c(cc1Cl)c(N1CCN(C(=O)OC(C)(C)C)CC1)nc(=O)n2-c1ccccc1C(C)C
InChIInChI=1S/C33H36ClFN4O4/c1-20(2)21-10-7-8-12-26(21)39-27-19-22(29-25(35)11-9-13-28(29)42-6)24(34)18-23(27)30(36-31(39)40)37-14-16-38(17-15-37)32(41)43-33(3,4)5/h7-13,18-20H,14-17H2,1-6H3
InChIKeyHAYJMTAWTOZRQC-UHFFFAOYSA-N
XLogP7.03
TPSA76.90 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500607.13
LogP ≤ 57.03
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Analyze tert-butyl 4-[6-chloro-7-(2-fluoro-6-methoxyphenyl)-2-oxo-1-(2-propan-2-ylphenyl)quinazolin-4-yl]piperazine-1-carboxylate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[6-chloro-7-(2-fluoro-6-methoxyphenyl)-2-oxo-1-(2-propan-2-ylphenyl)quinazolin-4-yl]piperazine-1-carboxylate?
The IUPAC name of tert-butyl 4-[6-chloro-7-(2-fluoro-6-methoxyphenyl)-2-oxo-1-(2-propan-2-ylphenyl)quinazolin-4-yl]piperazine-1-carboxylate (CID 135148929) is tert-butyl 4-[6-chloro-7-(2-fluoro-6-methoxyphenyl)-2-oxo-1-(2-propan-2-ylphenyl)quinazolin-4-yl]piperazine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-[6-chloro-7-(2-fluoro-6-methoxyphenyl)-2-oxo-1-(2-propan-2-ylphenyl)quinazolin-4-yl]piperazine-1-carboxylate?
The canonical SMILES for tert-butyl 4-[6-chloro-7-(2-fluoro-6-methoxyphenyl)-2-oxo-1-(2-propan-2-ylphenyl)quinazolin-4-yl]piperazine-1-carboxylate is COc1cccc(F)c1-c1cc2c(cc1Cl)c(N1CCN(C(=O)OC(C)(C)C)CC1)nc(=O)n2-c1ccccc1C(C)C.
What is the InChIKey of tert-butyl 4-[6-chloro-7-(2-fluoro-6-methoxyphenyl)-2-oxo-1-(2-propan-2-ylphenyl)quinazolin-4-yl]piperazine-1-carboxylate?
The InChIKey is HAYJMTAWTOZRQC-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H36ClFN4O4/c1-20(2)21-10-7-8-12-26(21)39-27-19-22(29-25(35)11-9-13-28(29)42-6)24(34)18-23(27)30(36-31(39)40)37-14-16-38(17-15-37)32(41)43-33(3,4)5/h7-13,18-20H,14-17H2,1-6H3.
What are the key properties of tert-butyl 4-[6-chloro-7-(2-fluoro-6-methoxyphenyl)-2-oxo-1-(2-propan-2-ylphenyl)quinazolin-4-yl]piperazine-1-carboxylate?
tert-butyl 4-[6-chloro-7-(2-fluoro-6-methoxyphenyl)-2-oxo-1-(2-propan-2-ylphenyl)quinazolin-4-yl]piperazine-1-carboxylate has a molecular weight of 607.13 g/mol, XLogP of 7.03, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[6-chloro-7-(2-fluoro-6-methoxyphenyl)-2-oxo-1-(2-propan-2-ylphenyl)quinazolin-4-yl]piperazine-1-carboxylate is sourced from PubChem (CID 135148929), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).