tert-butyl 2-[2-(3-chloro-4-fluorophenyl)-6-(1,4-diazabicyclo[3.2.2]nonan-4-yl)-4-oxoquinazolin-3-yl]acetate

C27H30ClFN4O3 — CID 67417921

IUPACtert-butyl 2-[2-(3-chloro-4-fluorophenyl)-6-(1,4-diazabicyclo[3.2.2]nonan-4-yl)-4-oxoquinazolin-3-yl]acetate
SMILESCC(C)(C)OC(=O)Cn1c(-c2ccc(F)c(Cl)c2)nc2ccc(N3CCN4CCC3CC4)cc2c1=O
InChIInChI=1S/C27H30ClFN4O3/c1-27(2,3)36-24(34)16-33-25(17-4-6-22(29)21(28)14-17)30-23-7-5-19(15-20(23)26(33)35)32-13-12-31-10-8-18(32)9-11-31/h4-7,14-15,18H,8-13,16H2,1-3H3
InChIKeyWXSBNCATPUZEPE-UHFFFAOYSA-N
MW513.01 g/mol
LogP4.48
Rot. Bonds4

About tert-butyl 2-[2-(3-chloro-4-fluorophenyl)-6-(1,4-diazabicyclo[3.2.2]nonan-4-yl)-4-oxoquinazolin-3-yl]acetate

tert-butyl 2-[2-(3-chloro-4-fluorophenyl)-6-(1,4-diazabicyclo[3.2.2]nonan-4-yl)-4-oxoquinazolin-3-yl]acetate (PubChem CID 67417921) has the molecular formula C27H30ClFN4O3 and a molecular weight of 513.01 g/mol. Its IUPAC name is tert-butyl 2-[2-(3-chloro-4-fluorophenyl)-6-(1,4-diazabicyclo[3.2.2]nonan-4-yl)-4-oxoquinazolin-3-yl]acetate.

Molecular Properties

Compound Nametert-butyl 2-[2-(3-chloro-4-fluorophenyl)-6-(1,4-diazabicyclo[3.2.2]nonan-4-yl)-4-oxoquinazolin-3-yl]acetate
PubChem CID67417921
Molecular FormulaC27H30ClFN4O3
Molecular Weight513.01 g/mol
Exact Mass512.20
IUPAC Nametert-butyl 2-[2-(3-chloro-4-fluorophenyl)-6-(1,4-diazabicyclo[3.2.2]nonan-4-yl)-4-oxoquinazolin-3-yl]acetate
SMILESCC(C)(C)OC(=O)Cn1c(-c2ccc(F)c(Cl)c2)nc2ccc(N3CCN4CCC3CC4)cc2c1=O
InChIInChI=1S/C27H30ClFN4O3/c1-27(2,3)36-24(34)16-33-25(17-4-6-22(29)21(28)14-17)30-23-7-5-19(15-20(23)26(33)35)32-13-12-31-10-8-18(32)9-11-31/h4-7,14-15,18H,8-13,16H2,1-3H3
InChIKeyWXSBNCATPUZEPE-UHFFFAOYSA-N
XLogP4.48
TPSA67.67 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500513.01
LogP ≤ 54.48
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-[2-(3-chloro-4-fluorophenyl)-6-(1,4-diazabicyclo[3.2.2]nonan-4-yl)-4-oxoquinazolin-3-yl]acetate?
The IUPAC name of tert-butyl 2-[2-(3-chloro-4-fluorophenyl)-6-(1,4-diazabicyclo[3.2.2]nonan-4-yl)-4-oxoquinazolin-3-yl]acetate (CID 67417921) is tert-butyl 2-[2-(3-chloro-4-fluorophenyl)-6-(1,4-diazabicyclo[3.2.2]nonan-4-yl)-4-oxoquinazolin-3-yl]acetate.
What is the SMILES notation for tert-butyl 2-[2-(3-chloro-4-fluorophenyl)-6-(1,4-diazabicyclo[3.2.2]nonan-4-yl)-4-oxoquinazolin-3-yl]acetate?
The canonical SMILES for tert-butyl 2-[2-(3-chloro-4-fluorophenyl)-6-(1,4-diazabicyclo[3.2.2]nonan-4-yl)-4-oxoquinazolin-3-yl]acetate is CC(C)(C)OC(=O)Cn1c(-c2ccc(F)c(Cl)c2)nc2ccc(N3CCN4CCC3CC4)cc2c1=O.
What is the InChIKey of tert-butyl 2-[2-(3-chloro-4-fluorophenyl)-6-(1,4-diazabicyclo[3.2.2]nonan-4-yl)-4-oxoquinazolin-3-yl]acetate?
The InChIKey is WXSBNCATPUZEPE-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H30ClFN4O3/c1-27(2,3)36-24(34)16-33-25(17-4-6-22(29)21(28)14-17)30-23-7-5-19(15-20(23)26(33)35)32-13-12-31-10-8-18(32)9-11-31/h4-7,14-15,18H,8-13,16H2,1-3H3.
What are the key properties of tert-butyl 2-[2-(3-chloro-4-fluorophenyl)-6-(1,4-diazabicyclo[3.2.2]nonan-4-yl)-4-oxoquinazolin-3-yl]acetate?
tert-butyl 2-[2-(3-chloro-4-fluorophenyl)-6-(1,4-diazabicyclo[3.2.2]nonan-4-yl)-4-oxoquinazolin-3-yl]acetate has a molecular weight of 513.01 g/mol, XLogP of 4.48, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 2-[2-(3-chloro-4-fluorophenyl)-6-(1,4-diazabicyclo[3.2.2]nonan-4-yl)-4-oxoquinazolin-3-yl]acetate is sourced from PubChem (CID 67417921), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).