tert-butyl 4-[2-carbamoyl-6-chloro-8-fluoro-7-(2-fluoro-6-methoxyphenyl)quinazolin-4-yl]piperazine-1-carboxylate

C25H26ClF2N5O4 — CID 122601948

IUPACtert-butyl 4-[2-carbamoyl-6-chloro-8-fluoro-7-(2-fluoro-6-methoxyphenyl)quinazolin-4-yl]piperazine-1-carboxylate
SMILESCOc1cccc(F)c1-c1c(Cl)cc2c(N3CCN(C(=O)OC(C)(C)C)CC3)nc(C(N)=O)nc2c1F
InChIInChI=1S/C25H26ClF2N5O4/c1-25(2,3)37-24(35)33-10-8-32(9-11-33)23-13-12-14(26)17(18-15(27)6-5-7-16(18)36-4)19(28)20(13)30-22(31-23)21(29)34/h5-7,12H,8-11H2,1-4H3,(H2,29,34)
InChIKeyDTTBHJUZZJOAEL-UHFFFAOYSA-N
MW533.96 g/mol
LogP4.39
Rot. Bonds4

About tert-butyl 4-[2-carbamoyl-6-chloro-8-fluoro-7-(2-fluoro-6-methoxyphenyl)quinazolin-4-yl]piperazine-1-carboxylate

tert-butyl 4-[2-carbamoyl-6-chloro-8-fluoro-7-(2-fluoro-6-methoxyphenyl)quinazolin-4-yl]piperazine-1-carboxylate (PubChem CID 122601948) has the molecular formula C25H26ClF2N5O4 and a molecular weight of 533.96 g/mol. Its IUPAC name is tert-butyl 4-[2-carbamoyl-6-chloro-8-fluoro-7-(2-fluoro-6-methoxyphenyl)quinazolin-4-yl]piperazine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-[2-carbamoyl-6-chloro-8-fluoro-7-(2-fluoro-6-methoxyphenyl)quinazolin-4-yl]piperazine-1-carboxylate
PubChem CID122601948
Molecular FormulaC25H26ClF2N5O4
Molecular Weight533.96 g/mol
Exact Mass533.16
IUPAC Nametert-butyl 4-[2-carbamoyl-6-chloro-8-fluoro-7-(2-fluoro-6-methoxyphenyl)quinazolin-4-yl]piperazine-1-carboxylate
SMILESCOc1cccc(F)c1-c1c(Cl)cc2c(N3CCN(C(=O)OC(C)(C)C)CC3)nc(C(N)=O)nc2c1F
InChIInChI=1S/C25H26ClF2N5O4/c1-25(2,3)37-24(35)33-10-8-32(9-11-33)23-13-12-14(26)17(18-15(27)6-5-7-16(18)36-4)19(28)20(13)30-22(31-23)21(29)34/h5-7,12H,8-11H2,1-4H3,(H2,29,34)
InChIKeyDTTBHJUZZJOAEL-UHFFFAOYSA-N
XLogP4.39
TPSA110.88 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500533.96
LogP ≤ 54.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[2-carbamoyl-6-chloro-8-fluoro-7-(2-fluoro-6-methoxyphenyl)quinazolin-4-yl]piperazine-1-carboxylate?
The IUPAC name of tert-butyl 4-[2-carbamoyl-6-chloro-8-fluoro-7-(2-fluoro-6-methoxyphenyl)quinazolin-4-yl]piperazine-1-carboxylate (CID 122601948) is tert-butyl 4-[2-carbamoyl-6-chloro-8-fluoro-7-(2-fluoro-6-methoxyphenyl)quinazolin-4-yl]piperazine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-[2-carbamoyl-6-chloro-8-fluoro-7-(2-fluoro-6-methoxyphenyl)quinazolin-4-yl]piperazine-1-carboxylate?
The canonical SMILES for tert-butyl 4-[2-carbamoyl-6-chloro-8-fluoro-7-(2-fluoro-6-methoxyphenyl)quinazolin-4-yl]piperazine-1-carboxylate is COc1cccc(F)c1-c1c(Cl)cc2c(N3CCN(C(=O)OC(C)(C)C)CC3)nc(C(N)=O)nc2c1F.
What is the InChIKey of tert-butyl 4-[2-carbamoyl-6-chloro-8-fluoro-7-(2-fluoro-6-methoxyphenyl)quinazolin-4-yl]piperazine-1-carboxylate?
The InChIKey is DTTBHJUZZJOAEL-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H26ClF2N5O4/c1-25(2,3)37-24(35)33-10-8-32(9-11-33)23-13-12-14(26)17(18-15(27)6-5-7-16(18)36-4)19(28)20(13)30-22(31-23)21(29)34/h5-7,12H,8-11H2,1-4H3,(H2,29,34).
What are the key properties of tert-butyl 4-[2-carbamoyl-6-chloro-8-fluoro-7-(2-fluoro-6-methoxyphenyl)quinazolin-4-yl]piperazine-1-carboxylate?
tert-butyl 4-[2-carbamoyl-6-chloro-8-fluoro-7-(2-fluoro-6-methoxyphenyl)quinazolin-4-yl]piperazine-1-carboxylate has a molecular weight of 533.96 g/mol, XLogP of 4.39, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[2-carbamoyl-6-chloro-8-fluoro-7-(2-fluoro-6-methoxyphenyl)quinazolin-4-yl]piperazine-1-carboxylate is sourced from PubChem (CID 122601948), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).