tert-butyl 4-(3,5-dimethyl-1-benzofuran-2-carbonyl)-1,4-diazepane-1-carboxylate

C21H28N2O4 — CID 95752677

IUPACtert-butyl 4-(3,5-dimethyl-1-benzofuran-2-carbonyl)-1,4-diazepane-1-carboxylate
SMILESCc1ccc2oc(C(=O)N3CCCN(C(=O)OC(C)(C)C)CC3)c(C)c2c1
InChIInChI=1S/C21H28N2O4/c1-14-7-8-17-16(13-14)15(2)18(26-17)19(24)22-9-6-10-23(12-11-22)20(25)27-21(3,4)5/h7-8,13H,6,9-12H2,1-5H3
InChIKeyHRSSTZMROUKSEE-UHFFFAOYSA-N
MW372.47 g/mol
LogP4.13
Rot. Bonds1

About tert-butyl 4-(3,5-dimethyl-1-benzofuran-2-carbonyl)-1,4-diazepane-1-carboxylate

tert-butyl 4-(3,5-dimethyl-1-benzofuran-2-carbonyl)-1,4-diazepane-1-carboxylate (PubChem CID 95752677) has the molecular formula C21H28N2O4 and a molecular weight of 372.47 g/mol. Its IUPAC name is tert-butyl 4-(3,5-dimethyl-1-benzofuran-2-carbonyl)-1,4-diazepane-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-(3,5-dimethyl-1-benzofuran-2-carbonyl)-1,4-diazepane-1-carboxylate
PubChem CID95752677
Molecular FormulaC21H28N2O4
Molecular Weight372.47 g/mol
Exact Mass372.20
IUPAC Nametert-butyl 4-(3,5-dimethyl-1-benzofuran-2-carbonyl)-1,4-diazepane-1-carboxylate
SMILESCc1ccc2oc(C(=O)N3CCCN(C(=O)OC(C)(C)C)CC3)c(C)c2c1
InChIInChI=1S/C21H28N2O4/c1-14-7-8-17-16(13-14)15(2)18(26-17)19(24)22-9-6-10-23(12-11-22)20(25)27-21(3,4)5/h7-8,13H,6,9-12H2,1-5H3
InChIKeyHRSSTZMROUKSEE-UHFFFAOYSA-N
XLogP4.13
TPSA62.99 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500372.47
LogP ≤ 54.13
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

tert-butyl 4-(5-bromo-3-methyl-1-benzofuran-2-carbonyl)piperazine-1-carboxylate
CID 46513566
(3,5-dimethyl-1-benzofuran-2-yl)-(4-prop-2-enyl-1,4-diazepan-1-yl)methanone
CID 95749888
pyridin-3-yl 4-(3,5-dimethyl-1-benzofuran-2-carbonyl)piperazine-1-carboxylate
CID 58417838
(3,5-dimethyl-1-benzofuran-2-yl)-[4-(pyridin-4-ylmethyl)-1,4-diazepan-1-yl]methanone
CID 28784356
ethyl (3R)-1-(3,5-dimethyl-1-benzofuran-2-carbonyl)piperidine-3-carboxylate
CID 42242316
tert-butyl 4-(2-bromo-4-methylbenzoyl)piperazine-1-carboxylate
CID 168509836
(4-benzhydrylpiperazin-4-ium-1-yl)-(3,5-dimethyl-1-benzofuran-2-yl)methanone
CID 6979917
(E)-but-2-ene;(5-fluoro-3-methyl-1-benzofuran-2-yl)-piperidin-1-ylmethanone
CID 144763857
(3-methyl-1-benzofuran-2-yl)-piperidin-1-ylmethanone
CID 768762
(3,5-dimethyl-1-benzofuran-2-yl)-[3-(2-methylpiperidin-1-yl)azetidin-1-yl]methanone
CID 70731536
tert-butyl 3-[[(3-methyl-1-benzofuran-2-carbonyl)amino]carbamoyl]piperidine-1-carboxylate
CID 24515671
tert-butyl azetidine-1-carboxylate iodide
CID 86693715

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-(3,5-dimethyl-1-benzofuran-2-carbonyl)-1,4-diazepane-1-carboxylate?
The IUPAC name of tert-butyl 4-(3,5-dimethyl-1-benzofuran-2-carbonyl)-1,4-diazepane-1-carboxylate (CID 95752677) is tert-butyl 4-(3,5-dimethyl-1-benzofuran-2-carbonyl)-1,4-diazepane-1-carboxylate.
What is the SMILES notation for tert-butyl 4-(3,5-dimethyl-1-benzofuran-2-carbonyl)-1,4-diazepane-1-carboxylate?
The canonical SMILES for tert-butyl 4-(3,5-dimethyl-1-benzofuran-2-carbonyl)-1,4-diazepane-1-carboxylate is Cc1ccc2oc(C(=O)N3CCCN(C(=O)OC(C)(C)C)CC3)c(C)c2c1.
What is the InChIKey of tert-butyl 4-(3,5-dimethyl-1-benzofuran-2-carbonyl)-1,4-diazepane-1-carboxylate?
The InChIKey is HRSSTZMROUKSEE-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H28N2O4/c1-14-7-8-17-16(13-14)15(2)18(26-17)19(24)22-9-6-10-23(12-11-22)20(25)27-21(3,4)5/h7-8,13H,6,9-12H2,1-5H3.
What are the key properties of tert-butyl 4-(3,5-dimethyl-1-benzofuran-2-carbonyl)-1,4-diazepane-1-carboxylate?
tert-butyl 4-(3,5-dimethyl-1-benzofuran-2-carbonyl)-1,4-diazepane-1-carboxylate has a molecular weight of 372.47 g/mol, XLogP of 4.13, 1 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-(3,5-dimethyl-1-benzofuran-2-carbonyl)-1,4-diazepane-1-carboxylate is sourced from PubChem (CID 95752677), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).