tert-butyl 4-[6-chloro-8-fluoro-5-methoxy-7-(1-methoxy-7-methylisoquinolin-8-yl)quinazolin-4-yl]piperazine-1-carboxylate

C29H31ClFN5O4 — CID 146250864

IUPACtert-butyl 4-[6-chloro-8-fluoro-5-methoxy-7-(1-methoxy-7-methylisoquinolin-8-yl)quinazolin-4-yl]piperazine-1-carboxylate
SMILESCOc1nccc2ccc(C)c(-c3c(Cl)c(OC)c4c(N5CCN(C(=O)OC(C)(C)C)CC5)ncnc4c3F)c12
InChIInChI=1S/C29H31ClFN5O4/c1-16-7-8-17-9-10-32-27(39-6)19(17)18(16)20-22(30)25(38-5)21-24(23(20)31)33-15-34-26(21)35-11-13-36(14-12-35)28(37)40-29(2,3)4/h7-10,15H,11-14H2,1-6H3
InChIKeyRQBQAVSIMBBWAQ-UHFFFAOYSA-N
MW568.05 g/mol
LogP6.02
Rot. Bonds4

About tert-butyl 4-[6-chloro-8-fluoro-5-methoxy-7-(1-methoxy-7-methylisoquinolin-8-yl)quinazolin-4-yl]piperazine-1-carboxylate

tert-butyl 4-[6-chloro-8-fluoro-5-methoxy-7-(1-methoxy-7-methylisoquinolin-8-yl)quinazolin-4-yl]piperazine-1-carboxylate (PubChem CID 146250864) has the molecular formula C29H31ClFN5O4 and a molecular weight of 568.05 g/mol. Its IUPAC name is tert-butyl 4-[6-chloro-8-fluoro-5-methoxy-7-(1-methoxy-7-methylisoquinolin-8-yl)quinazolin-4-yl]piperazine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-[6-chloro-8-fluoro-5-methoxy-7-(1-methoxy-7-methylisoquinolin-8-yl)quinazolin-4-yl]piperazine-1-carboxylate
PubChem CID146250864
Molecular FormulaC29H31ClFN5O4
Molecular Weight568.05 g/mol
Exact Mass567.20
IUPAC Nametert-butyl 4-[6-chloro-8-fluoro-5-methoxy-7-(1-methoxy-7-methylisoquinolin-8-yl)quinazolin-4-yl]piperazine-1-carboxylate
SMILESCOc1nccc2ccc(C)c(-c3c(Cl)c(OC)c4c(N5CCN(C(=O)OC(C)(C)C)CC5)ncnc4c3F)c12
InChIInChI=1S/C29H31ClFN5O4/c1-16-7-8-17-9-10-32-27(39-6)19(17)18(16)20-22(30)25(38-5)21-24(23(20)31)33-15-34-26(21)35-11-13-36(14-12-35)28(37)40-29(2,3)4/h7-10,15H,11-14H2,1-6H3
InChIKeyRQBQAVSIMBBWAQ-UHFFFAOYSA-N
XLogP6.02
TPSA89.91 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500568.05
LogP ≤ 56.02
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Analyze tert-butyl 4-[6-chloro-8-fluoro-5-methoxy-7-(1-methoxy-7-methylisoquinolin-8-yl)quinazolin-4-yl]piperazine-1-carboxylate with MolForge

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Launch Full Analysis

Related Compounds

tert-butyl 4-[7-(3-amino-6-fluoro-2-methylphenyl)-6-chloro-8-fluoro-5-methoxyquinazolin-4-yl]piperazine-1-carboxylate
CID 146251116
tert-butyl 4-(7-bromo-8-chloro-6-fluoro-5-methoxyquinazolin-4-yl)piperazine-1-carboxylate
CID 146251151
12-chloro-14-fluoro-13-(1-methoxy-7-methylisoquinolin-8-yl)-10-oxa-2,5,16,18-tetrazatetracyclo[9.7.1.02,7.015,19]nonadeca-1(18),11,13,15(19),16-pentaene-5-carboxylic acid
CID 146243628
tert-butyl 4-[6-chloro-8-fluoro-7-(2-methoxy-6-methylphenyl)quinazolin-4-yl]piperazine-1-carboxylate
CID 156527886
tert-butyl 4-(6-chloro-8-fluoro-7-methylquinazolin-4-yl)piperazine-1-carboxylate
CID 139540046
tert-butyl 4-(7-bromo-8-fluoro-5-methoxyquinazolin-4-yl)piperazine-1-carboxylate
CID 142468997
tert-butyl 4-(7-bromo-6-chloro-8-fluoroquinazolin-4-yl)piperazine-1-carboxylate
CID 118010241
tert-butyl 4-[7-(3-amino-8-fluoroisoquinolin-1-yl)-6-chloro-8-fluoroquinazolin-4-yl]piperazine-1-carboxylate
CID 146625067
tert-butyl 4-(5-amino-6-chloropyrimidin-4-yl)piperazine-1-carboxylate
CID 71748362
tert-butyl 4-[8-fluoro-5-methoxy-7-[5-methyl-1-(oxan-2-yl)benzimidazol-4-yl]quinazolin-4-yl]piperazine-1-carboxylate
CID 146251095
tert-butyl 4-(6-chloroisoquinolin-1-yl)piperazine-1-carboxylate
CID 176901250
tert-butyl 4-[3-(4-methoxyphenoxy)pyrazin-2-yl]piperazine-1-carboxylate
CID 58247494

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[6-chloro-8-fluoro-5-methoxy-7-(1-methoxy-7-methylisoquinolin-8-yl)quinazolin-4-yl]piperazine-1-carboxylate?
The IUPAC name of tert-butyl 4-[6-chloro-8-fluoro-5-methoxy-7-(1-methoxy-7-methylisoquinolin-8-yl)quinazolin-4-yl]piperazine-1-carboxylate (CID 146250864) is tert-butyl 4-[6-chloro-8-fluoro-5-methoxy-7-(1-methoxy-7-methylisoquinolin-8-yl)quinazolin-4-yl]piperazine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-[6-chloro-8-fluoro-5-methoxy-7-(1-methoxy-7-methylisoquinolin-8-yl)quinazolin-4-yl]piperazine-1-carboxylate?
The canonical SMILES for tert-butyl 4-[6-chloro-8-fluoro-5-methoxy-7-(1-methoxy-7-methylisoquinolin-8-yl)quinazolin-4-yl]piperazine-1-carboxylate is COc1nccc2ccc(C)c(-c3c(Cl)c(OC)c4c(N5CCN(C(=O)OC(C)(C)C)CC5)ncnc4c3F)c12.
What is the InChIKey of tert-butyl 4-[6-chloro-8-fluoro-5-methoxy-7-(1-methoxy-7-methylisoquinolin-8-yl)quinazolin-4-yl]piperazine-1-carboxylate?
The InChIKey is RQBQAVSIMBBWAQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H31ClFN5O4/c1-16-7-8-17-9-10-32-27(39-6)19(17)18(16)20-22(30)25(38-5)21-24(23(20)31)33-15-34-26(21)35-11-13-36(14-12-35)28(37)40-29(2,3)4/h7-10,15H,11-14H2,1-6H3.
What are the key properties of tert-butyl 4-[6-chloro-8-fluoro-5-methoxy-7-(1-methoxy-7-methylisoquinolin-8-yl)quinazolin-4-yl]piperazine-1-carboxylate?
tert-butyl 4-[6-chloro-8-fluoro-5-methoxy-7-(1-methoxy-7-methylisoquinolin-8-yl)quinazolin-4-yl]piperazine-1-carboxylate has a molecular weight of 568.05 g/mol, XLogP of 6.02, 4 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[6-chloro-8-fluoro-5-methoxy-7-(1-methoxy-7-methylisoquinolin-8-yl)quinazolin-4-yl]piperazine-1-carboxylate is sourced from PubChem (CID 146250864), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).