tert-butyl N-[(E)-3-fluoro-2-[[2-(morpholine-4-carbonyl)quinazolin-6-yl]oxymethyl]prop-2-enyl]carbamate

C22H27FN4O5 — CID 146492892

IUPACtert-butyl N-[(E)-3-fluoro-2-[[2-(morpholine-4-carbonyl)quinazolin-6-yl]oxymethyl]prop-2-enyl]carbamate
SMILESCC(C)(C)OC(=O)NC/C(=C\F)COc1ccc2nc(C(=O)N3CCOCC3)ncc2c1
InChIInChI=1S/C22H27FN4O5/c1-22(2,3)32-21(29)25-12-15(11-23)14-31-17-4-5-18-16(10-17)13-24-19(26-18)20(28)27-6-8-30-9-7-27/h4-5,10-11,13H,6-9,12,14H2,1-3H3,(H,25,29)/b15-11+
InChIKeyIVQPPPKQQGLJFS-RVDMUPIBSA-N
MW446.48 g/mol
LogP2.86
Rot. Bonds6

About tert-butyl N-[(E)-3-fluoro-2-[[2-(morpholine-4-carbonyl)quinazolin-6-yl]oxymethyl]prop-2-enyl]carbamate

tert-butyl N-[(E)-3-fluoro-2-[[2-(morpholine-4-carbonyl)quinazolin-6-yl]oxymethyl]prop-2-enyl]carbamate (PubChem CID 146492892) has the molecular formula C22H27FN4O5 and a molecular weight of 446.48 g/mol. Its IUPAC name is tert-butyl N-[(E)-3-fluoro-2-[[2-(morpholine-4-carbonyl)quinazolin-6-yl]oxymethyl]prop-2-enyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[(E)-3-fluoro-2-[[2-(morpholine-4-carbonyl)quinazolin-6-yl]oxymethyl]prop-2-enyl]carbamate
PubChem CID146492892
Molecular FormulaC22H27FN4O5
Molecular Weight446.48 g/mol
Exact Mass446.20
IUPAC Nametert-butyl N-[(E)-3-fluoro-2-[[2-(morpholine-4-carbonyl)quinazolin-6-yl]oxymethyl]prop-2-enyl]carbamate
SMILESCC(C)(C)OC(=O)NC/C(=C\F)COc1ccc2nc(C(=O)N3CCOCC3)ncc2c1
InChIInChI=1S/C22H27FN4O5/c1-22(2,3)32-21(29)25-12-15(11-23)14-31-17-4-5-18-16(10-17)13-24-19(26-18)20(28)27-6-8-30-9-7-27/h4-5,10-11,13H,6-9,12,14H2,1-3H3,(H,25,29)/b15-11+
InChIKeyIVQPPPKQQGLJFS-RVDMUPIBSA-N
XLogP2.86
TPSA102.88 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500446.48
LogP ≤ 52.86
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[(E)-3-fluoro-2-[[2-(morpholine-4-carbonyl)quinazolin-6-yl]oxymethyl]prop-2-enyl]carbamate?
The IUPAC name of tert-butyl N-[(E)-3-fluoro-2-[[2-(morpholine-4-carbonyl)quinazolin-6-yl]oxymethyl]prop-2-enyl]carbamate (CID 146492892) is tert-butyl N-[(E)-3-fluoro-2-[[2-(morpholine-4-carbonyl)quinazolin-6-yl]oxymethyl]prop-2-enyl]carbamate.
What is the SMILES notation for tert-butyl N-[(E)-3-fluoro-2-[[2-(morpholine-4-carbonyl)quinazolin-6-yl]oxymethyl]prop-2-enyl]carbamate?
The canonical SMILES for tert-butyl N-[(E)-3-fluoro-2-[[2-(morpholine-4-carbonyl)quinazolin-6-yl]oxymethyl]prop-2-enyl]carbamate is CC(C)(C)OC(=O)NC/C(=C\F)COc1ccc2nc(C(=O)N3CCOCC3)ncc2c1.
What is the InChIKey of tert-butyl N-[(E)-3-fluoro-2-[[2-(morpholine-4-carbonyl)quinazolin-6-yl]oxymethyl]prop-2-enyl]carbamate?
The InChIKey is IVQPPPKQQGLJFS-RVDMUPIBSA-N. The full InChI is InChI=1S/C22H27FN4O5/c1-22(2,3)32-21(29)25-12-15(11-23)14-31-17-4-5-18-16(10-17)13-24-19(26-18)20(28)27-6-8-30-9-7-27/h4-5,10-11,13H,6-9,12,14H2,1-3H3,(H,25,29)/b15-11+.
What are the key properties of tert-butyl N-[(E)-3-fluoro-2-[[2-(morpholine-4-carbonyl)quinazolin-6-yl]oxymethyl]prop-2-enyl]carbamate?
tert-butyl N-[(E)-3-fluoro-2-[[2-(morpholine-4-carbonyl)quinazolin-6-yl]oxymethyl]prop-2-enyl]carbamate has a molecular weight of 446.48 g/mol, XLogP of 2.86, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[(E)-3-fluoro-2-[[2-(morpholine-4-carbonyl)quinazolin-6-yl]oxymethyl]prop-2-enyl]carbamate is sourced from PubChem (CID 146492892), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).