tert-butyl 4-[2-carbamoyl-6-chloro-8-fluoro-7-(3-hydroxynaphthalen-1-yl)quinazolin-4-yl]piperazine-1-carboxylate

C28H27ClFN5O4 — CID 118009531

IUPACtert-butyl 4-[2-carbamoyl-6-chloro-8-fluoro-7-(3-hydroxynaphthalen-1-yl)quinazolin-4-yl]piperazine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCN(c2nc(C(N)=O)nc3c(F)c(-c4cc(O)cc5ccccc45)c(Cl)cc23)CC1
InChIInChI=1S/C28H27ClFN5O4/c1-28(2,3)39-27(38)35-10-8-34(9-11-35)26-19-14-20(29)21(22(30)23(19)32-25(33-26)24(31)37)18-13-16(36)12-15-6-4-5-7-17(15)18/h4-7,12-14,36H,8-11H2,1-3H3,(H2,31,37)
InChIKeyTUVHPUNHTHWQDK-UHFFFAOYSA-N
MW552.01 g/mol
LogP5.10
Rot. Bonds3

About tert-butyl 4-[2-carbamoyl-6-chloro-8-fluoro-7-(3-hydroxynaphthalen-1-yl)quinazolin-4-yl]piperazine-1-carboxylate

tert-butyl 4-[2-carbamoyl-6-chloro-8-fluoro-7-(3-hydroxynaphthalen-1-yl)quinazolin-4-yl]piperazine-1-carboxylate (PubChem CID 118009531) has the molecular formula C28H27ClFN5O4 and a molecular weight of 552.01 g/mol. Its IUPAC name is tert-butyl 4-[2-carbamoyl-6-chloro-8-fluoro-7-(3-hydroxynaphthalen-1-yl)quinazolin-4-yl]piperazine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-[2-carbamoyl-6-chloro-8-fluoro-7-(3-hydroxynaphthalen-1-yl)quinazolin-4-yl]piperazine-1-carboxylate
PubChem CID118009531
Molecular FormulaC28H27ClFN5O4
Molecular Weight552.01 g/mol
Exact Mass551.17
IUPAC Nametert-butyl 4-[2-carbamoyl-6-chloro-8-fluoro-7-(3-hydroxynaphthalen-1-yl)quinazolin-4-yl]piperazine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCN(c2nc(C(N)=O)nc3c(F)c(-c4cc(O)cc5ccccc45)c(Cl)cc23)CC1
InChIInChI=1S/C28H27ClFN5O4/c1-28(2,3)39-27(38)35-10-8-34(9-11-35)26-19-14-20(29)21(22(30)23(19)32-25(33-26)24(31)37)18-13-16(36)12-15-6-4-5-7-17(15)18/h4-7,12-14,36H,8-11H2,1-3H3,(H2,31,37)
InChIKeyTUVHPUNHTHWQDK-UHFFFAOYSA-N
XLogP5.10
TPSA121.88 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500552.01
LogP ≤ 55.10
H-Bond Donors ≤ 52
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-(3-hydroxynaphthalen-1-yl)quinazolin-4-yl]piperazine-1-carboxylate?
The IUPAC name of tert-butyl 4-[2-carbamoyl-6-chloro-8-fluoro-7-(3-hydroxynaphthalen-1-yl)quinazolin-4-yl]piperazine-1-carboxylate (CID 118009531) is tert-butyl 4-[2-carbamoyl-6-chloro-8-fluoro-7-(3-hydroxynaphthalen-1-yl)quinazolin-4-yl]piperazine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-[2-carbamoyl-6-chloro-8-fluoro-7-(3-hydroxynaphthalen-1-yl)quinazolin-4-yl]piperazine-1-carboxylate?
The canonical SMILES for tert-butyl 4-[2-carbamoyl-6-chloro-8-fluoro-7-(3-hydroxynaphthalen-1-yl)quinazolin-4-yl]piperazine-1-carboxylate is CC(C)(C)OC(=O)N1CCN(c2nc(C(N)=O)nc3c(F)c(-c4cc(O)cc5ccccc45)c(Cl)cc23)CC1.
What is the InChIKey of tert-butyl 4-[2-carbamoyl-6-chloro-8-fluoro-7-(3-hydroxynaphthalen-1-yl)quinazolin-4-yl]piperazine-1-carboxylate?
The InChIKey is TUVHPUNHTHWQDK-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H27ClFN5O4/c1-28(2,3)39-27(38)35-10-8-34(9-11-35)26-19-14-20(29)21(22(30)23(19)32-25(33-26)24(31)37)18-13-16(36)12-15-6-4-5-7-17(15)18/h4-7,12-14,36H,8-11H2,1-3H3,(H2,31,37).
What are the key properties of tert-butyl 4-[2-carbamoyl-6-chloro-8-fluoro-7-(3-hydroxynaphthalen-1-yl)quinazolin-4-yl]piperazine-1-carboxylate?
tert-butyl 4-[2-carbamoyl-6-chloro-8-fluoro-7-(3-hydroxynaphthalen-1-yl)quinazolin-4-yl]piperazine-1-carboxylate has a molecular weight of 552.01 g/mol, XLogP of 5.10, 3 rotatable bonds, 2 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-(3-hydroxynaphthalen-1-yl)quinazolin-4-yl]piperazine-1-carboxylate is sourced from PubChem (CID 118009531), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).