tert-butyl 4-quinazolin-4-yl-1,4-diazepane-1-carboxylate

C18H24N4O2 — CID 69365805

IUPACtert-butyl 4-quinazolin-4-yl-1,4-diazepane-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCCN(c2ncnc3ccccc23)CC1
InChIInChI=1S/C18H24N4O2/c1-18(2,3)24-17(23)22-10-6-9-21(11-12-22)16-14-7-4-5-8-15(14)19-13-20-16/h4-5,7-8,13H,6,9-12H2,1-3H3
InChIKeyRUVWUWPAVSDAQQ-UHFFFAOYSA-N
MW328.42 g/mol
LogP3.08
Rot. Bonds1

About tert-butyl 4-quinazolin-4-yl-1,4-diazepane-1-carboxylate

tert-butyl 4-quinazolin-4-yl-1,4-diazepane-1-carboxylate (PubChem CID 69365805) has the molecular formula C18H24N4O2 and a molecular weight of 328.42 g/mol. Its IUPAC name is tert-butyl 4-quinazolin-4-yl-1,4-diazepane-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-quinazolin-4-yl-1,4-diazepane-1-carboxylate
PubChem CID69365805
Molecular FormulaC18H24N4O2
Molecular Weight328.42 g/mol
Exact Mass328.19
IUPAC Nametert-butyl 4-quinazolin-4-yl-1,4-diazepane-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCCN(c2ncnc3ccccc23)CC1
InChIInChI=1S/C18H24N4O2/c1-18(2,3)24-17(23)22-10-6-9-21(11-12-22)16-14-7-4-5-8-15(14)19-13-20-16/h4-5,7-8,13H,6,9-12H2,1-3H3
InChIKeyRUVWUWPAVSDAQQ-UHFFFAOYSA-N
XLogP3.08
TPSA58.56 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500328.42
LogP ≤ 53.08
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

2,2-dimethyl-1-(4-quinazolin-4-yl-1,4-diazepan-1-yl)propan-1-one
CID 171335913
tert-butyl 4-(3-fluoro-2-pyridinyl)-1,4-diazepane-1-carboxylate
CID 171323898
tert-butyl 4-[7-(2-fluorophenyl)-6-(trifluoromethyl)quinazolin-4-yl]piperazine-1-carboxylate
CID 118011155
tert-butyl 4-(6-fluoropyrido[3,4-d]pyrimidin-4-yl)piperazine-1-carboxylate
CID 11393449
tert-butyl 2-amino-3-(4-methylphenyl)-4-oxo-4-(4-quinazolin-4-ylpiperazin-1-yl)butanoate
CID 67539056
tert-butyl 4-(6-chloro-5-formylpyrimidin-4-yl)-1,4-diazepane-1-carboxylate
CID 104933626
4-(azepan-1-yl)quinazoline
CID 5207391
tert-butyl 4-(7-methylthieno[3,2-d]pyrimidin-4-yl)-1,4-diazepane-1-carboxylate
CID 171998106
tert-butyl 4-(6-methoxypyrimidin-4-yl)-1,4-diazepane-1-carboxylate
CID 171997599
tert-butyl 4-(6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-yl)piperazine-1-carboxylate
CID 143606979
tert-butyl 4-(6-bromothieno[3,2-d]pyrimidin-4-yl)piperazine-1-carboxylate
CID 86718055
(2-methoxyphenyl)-(4-quinazolin-4-ylpiperazin-1-yl)methanone
CID 32880632

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-quinazolin-4-yl-1,4-diazepane-1-carboxylate?
The IUPAC name of tert-butyl 4-quinazolin-4-yl-1,4-diazepane-1-carboxylate (CID 69365805) is tert-butyl 4-quinazolin-4-yl-1,4-diazepane-1-carboxylate.
What is the SMILES notation for tert-butyl 4-quinazolin-4-yl-1,4-diazepane-1-carboxylate?
The canonical SMILES for tert-butyl 4-quinazolin-4-yl-1,4-diazepane-1-carboxylate is CC(C)(C)OC(=O)N1CCCN(c2ncnc3ccccc23)CC1.
What is the InChIKey of tert-butyl 4-quinazolin-4-yl-1,4-diazepane-1-carboxylate?
The InChIKey is RUVWUWPAVSDAQQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H24N4O2/c1-18(2,3)24-17(23)22-10-6-9-21(11-12-22)16-14-7-4-5-8-15(14)19-13-20-16/h4-5,7-8,13H,6,9-12H2,1-3H3.
What are the key properties of tert-butyl 4-quinazolin-4-yl-1,4-diazepane-1-carboxylate?
tert-butyl 4-quinazolin-4-yl-1,4-diazepane-1-carboxylate has a molecular weight of 328.42 g/mol, XLogP of 3.08, 1 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-quinazolin-4-yl-1,4-diazepane-1-carboxylate is sourced from PubChem (CID 69365805), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).