tert-butyl 4-[5-(naphthalen-1-yloxymethyl)furan-2-carbonyl]-1,4-diazepane-1-carboxylate

C26H30N2O5 — CID 95752648

IUPACtert-butyl 4-[5-(naphthalen-1-yloxymethyl)furan-2-carbonyl]-1,4-diazepane-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCCN(C(=O)c2ccc(COc3cccc4ccccc34)o2)CC1
InChIInChI=1S/C26H30N2O5/c1-26(2,3)33-25(30)28-15-7-14-27(16-17-28)24(29)23-13-12-20(32-23)18-31-22-11-6-9-19-8-4-5-10-21(19)22/h4-6,8-13H,7,14-18H2,1-3H3
InChIKeyVRWLWDCSXCLRPE-UHFFFAOYSA-N
MW450.54 g/mol
LogP5.09
Rot. Bonds4

About tert-butyl 4-[5-(naphthalen-1-yloxymethyl)furan-2-carbonyl]-1,4-diazepane-1-carboxylate

tert-butyl 4-[5-(naphthalen-1-yloxymethyl)furan-2-carbonyl]-1,4-diazepane-1-carboxylate (PubChem CID 95752648) has the molecular formula C26H30N2O5 and a molecular weight of 450.54 g/mol. Its IUPAC name is tert-butyl 4-[5-(naphthalen-1-yloxymethyl)furan-2-carbonyl]-1,4-diazepane-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-[5-(naphthalen-1-yloxymethyl)furan-2-carbonyl]-1,4-diazepane-1-carboxylate
PubChem CID95752648
Molecular FormulaC26H30N2O5
Molecular Weight450.54 g/mol
Exact Mass450.22
IUPAC Nametert-butyl 4-[5-(naphthalen-1-yloxymethyl)furan-2-carbonyl]-1,4-diazepane-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCCN(C(=O)c2ccc(COc3cccc4ccccc34)o2)CC1
InChIInChI=1S/C26H30N2O5/c1-26(2,3)33-25(30)28-15-7-14-27(16-17-28)24(29)23-13-12-20(32-23)18-31-22-11-6-9-19-8-4-5-10-21(19)22/h4-6,8-13H,7,14-18H2,1-3H3
InChIKeyVRWLWDCSXCLRPE-UHFFFAOYSA-N
XLogP5.09
TPSA72.22 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500450.54
LogP ≤ 55.09
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

tert-butyl 4-[5-[(2-prop-2-enylphenoxy)methyl]furan-2-carbonyl]-1,4-diazepane-1-carboxylate
CID 95752559
tert-butyl 4-[5-(phenoxymethyl)furan-2-carbonyl]piperazine-1-carboxylate
CID 46513396
tert-butyl 4-[5-[(4-tert-butylphenoxy)methyl]furan-2-carbonyl]-1,4-diazepane-1-carboxylate
CID 95752526
5-(naphthalen-1-yloxymethyl)furan-2-carboxylate
CID 3596350
[5-(naphthalen-2-yloxymethyl)furan-2-yl]-piperidin-1-ylmethanone
CID 19579214
tert-butyl N-[1-[5-[(2-methoxyphenoxy)methyl]furan-2-carbonyl]piperidin-4-yl]carbamate
CID 55870043
azepan-1-yl-[5-[(2,5-dimethylphenoxy)methyl]furan-2-yl]methanone
CID 35524316
N-(2-methylpropyl)-5-(naphthalen-1-yloxymethyl)furan-2-carboxamide
CID 19412877
[4-(3-hydroxyphenyl)piperazin-1-yl]-[5-(naphthalen-2-yloxymethyl)furan-2-yl]methanone
CID 112800527
(3R)-1-[5-[(2-methoxyphenoxy)methyl]furan-2-carbonyl]piperidine-3-carboxylic acid
CID 125415613
tert-butyl 4-(furan-2-carbonyl)piperazine-1-carboxylate
CID 2980350
[5-[(2,3-dichlorophenoxy)methyl]furan-2-yl]-[4-[(2-methylphenyl)methyl]piperazin-1-yl]methanone
CID 19325652

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[5-(naphthalen-1-yloxymethyl)furan-2-carbonyl]-1,4-diazepane-1-carboxylate?
The IUPAC name of tert-butyl 4-[5-(naphthalen-1-yloxymethyl)furan-2-carbonyl]-1,4-diazepane-1-carboxylate (CID 95752648) is tert-butyl 4-[5-(naphthalen-1-yloxymethyl)furan-2-carbonyl]-1,4-diazepane-1-carboxylate.
What is the SMILES notation for tert-butyl 4-[5-(naphthalen-1-yloxymethyl)furan-2-carbonyl]-1,4-diazepane-1-carboxylate?
The canonical SMILES for tert-butyl 4-[5-(naphthalen-1-yloxymethyl)furan-2-carbonyl]-1,4-diazepane-1-carboxylate is CC(C)(C)OC(=O)N1CCCN(C(=O)c2ccc(COc3cccc4ccccc34)o2)CC1.
What is the InChIKey of tert-butyl 4-[5-(naphthalen-1-yloxymethyl)furan-2-carbonyl]-1,4-diazepane-1-carboxylate?
The InChIKey is VRWLWDCSXCLRPE-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H30N2O5/c1-26(2,3)33-25(30)28-15-7-14-27(16-17-28)24(29)23-13-12-20(32-23)18-31-22-11-6-9-19-8-4-5-10-21(19)22/h4-6,8-13H,7,14-18H2,1-3H3.
What are the key properties of tert-butyl 4-[5-(naphthalen-1-yloxymethyl)furan-2-carbonyl]-1,4-diazepane-1-carboxylate?
tert-butyl 4-[5-(naphthalen-1-yloxymethyl)furan-2-carbonyl]-1,4-diazepane-1-carboxylate has a molecular weight of 450.54 g/mol, XLogP of 5.09, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[5-(naphthalen-1-yloxymethyl)furan-2-carbonyl]-1,4-diazepane-1-carboxylate is sourced from PubChem (CID 95752648), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).