tert-butyl N-[7-fluoro-2,4-dioxo-3-(oxolan-3-ylmethyl)-1-propan-2-ylquinazolin-6-yl]carbamate

C21H28FN3O5 — CID 140808698

IUPACtert-butyl N-[7-fluoro-2,4-dioxo-3-(oxolan-3-ylmethyl)-1-propan-2-ylquinazolin-6-yl]carbamate
SMILESCC(C)n1c(=O)n(CC2CCOC2)c(=O)c2cc(NC(=O)OC(C)(C)C)c(F)cc21
InChIInChI=1S/C21H28FN3O5/c1-12(2)25-17-9-15(22)16(23-19(27)30-21(3,4)5)8-14(17)18(26)24(20(25)28)10-13-6-7-29-11-13/h8-9,12-13H,6-7,10-11H2,1-5H3,(H,23,27)
InChIKeySOIQJECSLIIKST-UHFFFAOYSA-N
MW421.47 g/mol
LogP3.27
Rot. Bonds4

About tert-butyl N-[7-fluoro-2,4-dioxo-3-(oxolan-3-ylmethyl)-1-propan-2-ylquinazolin-6-yl]carbamate

tert-butyl N-[7-fluoro-2,4-dioxo-3-(oxolan-3-ylmethyl)-1-propan-2-ylquinazolin-6-yl]carbamate (PubChem CID 140808698) has the molecular formula C21H28FN3O5 and a molecular weight of 421.47 g/mol. Its IUPAC name is tert-butyl N-[7-fluoro-2,4-dioxo-3-(oxolan-3-ylmethyl)-1-propan-2-ylquinazolin-6-yl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[7-fluoro-2,4-dioxo-3-(oxolan-3-ylmethyl)-1-propan-2-ylquinazolin-6-yl]carbamate
PubChem CID140808698
Molecular FormulaC21H28FN3O5
Molecular Weight421.47 g/mol
Exact Mass421.20
IUPAC Nametert-butyl N-[7-fluoro-2,4-dioxo-3-(oxolan-3-ylmethyl)-1-propan-2-ylquinazolin-6-yl]carbamate
SMILESCC(C)n1c(=O)n(CC2CCOC2)c(=O)c2cc(NC(=O)OC(C)(C)C)c(F)cc21
InChIInChI=1S/C21H28FN3O5/c1-12(2)25-17-9-15(22)16(23-19(27)30-21(3,4)5)8-14(17)18(26)24(20(25)28)10-13-6-7-29-11-13/h8-9,12-13H,6-7,10-11H2,1-5H3,(H,23,27)
InChIKeySOIQJECSLIIKST-UHFFFAOYSA-N
XLogP3.27
TPSA91.56 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500421.47
LogP ≤ 53.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[7-fluoro-2,4-dioxo-3-(oxolan-3-ylmethyl)-1-propan-2-ylquinazolin-6-yl]carbamate?
The IUPAC name of tert-butyl N-[7-fluoro-2,4-dioxo-3-(oxolan-3-ylmethyl)-1-propan-2-ylquinazolin-6-yl]carbamate (CID 140808698) is tert-butyl N-[7-fluoro-2,4-dioxo-3-(oxolan-3-ylmethyl)-1-propan-2-ylquinazolin-6-yl]carbamate.
What is the SMILES notation for tert-butyl N-[7-fluoro-2,4-dioxo-3-(oxolan-3-ylmethyl)-1-propan-2-ylquinazolin-6-yl]carbamate?
The canonical SMILES for tert-butyl N-[7-fluoro-2,4-dioxo-3-(oxolan-3-ylmethyl)-1-propan-2-ylquinazolin-6-yl]carbamate is CC(C)n1c(=O)n(CC2CCOC2)c(=O)c2cc(NC(=O)OC(C)(C)C)c(F)cc21.
What is the InChIKey of tert-butyl N-[7-fluoro-2,4-dioxo-3-(oxolan-3-ylmethyl)-1-propan-2-ylquinazolin-6-yl]carbamate?
The InChIKey is SOIQJECSLIIKST-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H28FN3O5/c1-12(2)25-17-9-15(22)16(23-19(27)30-21(3,4)5)8-14(17)18(26)24(20(25)28)10-13-6-7-29-11-13/h8-9,12-13H,6-7,10-11H2,1-5H3,(H,23,27).
What are the key properties of tert-butyl N-[7-fluoro-2,4-dioxo-3-(oxolan-3-ylmethyl)-1-propan-2-ylquinazolin-6-yl]carbamate?
tert-butyl N-[7-fluoro-2,4-dioxo-3-(oxolan-3-ylmethyl)-1-propan-2-ylquinazolin-6-yl]carbamate has a molecular weight of 421.47 g/mol, XLogP of 3.27, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[7-fluoro-2,4-dioxo-3-(oxolan-3-ylmethyl)-1-propan-2-ylquinazolin-6-yl]carbamate is sourced from PubChem (CID 140808698), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).