tert-butyl N-[3-[4-[2-(3-bromophenyl)acetyl]-1,4-diazepan-1-yl]-3-oxopropyl]carbamate

C21H30BrN3O4 — CID 108919003

IUPACtert-butyl N-[3-[4-[2-(3-bromophenyl)acetyl]-1,4-diazepan-1-yl]-3-oxopropyl]carbamate
SMILESCC(C)(C)OC(=O)NCCC(=O)N1CCCN(C(=O)Cc2cccc(Br)c2)CC1
InChIInChI=1S/C21H30BrN3O4/c1-21(2,3)29-20(28)23-9-8-18(26)24-10-5-11-25(13-12-24)19(27)15-16-6-4-7-17(22)14-16/h4,6-7,14H,5,8-13,15H2,1-3H3,(H,23,28)
InChIKeyXNKNIZUVPHCOCR-UHFFFAOYSA-N
MW468.39 g/mol
LogP2.97
Rot. Bonds5

About tert-butyl N-[3-[4-[2-(3-bromophenyl)acetyl]-1,4-diazepan-1-yl]-3-oxopropyl]carbamate

tert-butyl N-[3-[4-[2-(3-bromophenyl)acetyl]-1,4-diazepan-1-yl]-3-oxopropyl]carbamate (PubChem CID 108919003) has the molecular formula C21H30BrN3O4 and a molecular weight of 468.39 g/mol. Its IUPAC name is tert-butyl N-[3-[4-[2-(3-bromophenyl)acetyl]-1,4-diazepan-1-yl]-3-oxopropyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[3-[4-[2-(3-bromophenyl)acetyl]-1,4-diazepan-1-yl]-3-oxopropyl]carbamate
PubChem CID108919003
Molecular FormulaC21H30BrN3O4
Molecular Weight468.39 g/mol
Exact Mass467.14
IUPAC Nametert-butyl N-[3-[4-[2-(3-bromophenyl)acetyl]-1,4-diazepan-1-yl]-3-oxopropyl]carbamate
SMILESCC(C)(C)OC(=O)NCCC(=O)N1CCCN(C(=O)Cc2cccc(Br)c2)CC1
InChIInChI=1S/C21H30BrN3O4/c1-21(2,3)29-20(28)23-9-8-18(26)24-10-5-11-25(13-12-24)19(27)15-16-6-4-7-17(22)14-16/h4,6-7,14H,5,8-13,15H2,1-3H3,(H,23,28)
InChIKeyXNKNIZUVPHCOCR-UHFFFAOYSA-N
XLogP2.97
TPSA78.95 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500468.39
LogP ≤ 52.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

tert-butyl N-[3-[4-[2-(3-fluorophenyl)acetyl]piperazin-1-yl]-3-oxopropyl]carbamate
CID 108918902
tert-butyl N-[3-[4-(furan-2-carbonyl)-1,4-diazepan-1-yl]-3-oxopropyl]carbamate
CID 108543198
[3-[4-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]-1,4-diazepane-1-carbonyl]phenyl] acetate
CID 108543185
tert-butyl N-[3-[4-[3-(4-chlorophenyl)propanoyl]-1,4-diazepan-1-yl]-3-oxopropyl]carbamate
CID 108543250
tert-butyl N-[2-[4-[2-(3-fluorophenyl)acetyl]piperazin-1-yl]-2-oxoethyl]carbamate
CID 108916060
tert-butyl N-[3-[2-[[2-(3-bromophenyl)acetyl]amino]anilino]-3-oxopropyl]carbamate
CID 108920318
tert-butyl N-[3-[4-(2,2-diphenylacetyl)-1,4-diazepan-1-yl]-3-oxopropyl]carbamate
CID 108918958
tert-butyl N-[3-[4-(3,4-dimethylbenzoyl)-1,4-diazepan-1-yl]-3-oxopropyl]carbamate
CID 108543259
tert-butyl N-[3-[4-(2-fluorobenzoyl)-1,4-diazepan-1-yl]-3-oxopropyl]carbamate
CID 108543192
tert-butyl N-[3-[4-(3,4-dichlorobenzoyl)-1,4-diazepan-1-yl]-3-oxopropyl]carbamate
CID 108543189
tert-butyl N-[3-[4-[(E)-3-(4-methoxyphenyl)prop-2-enoyl]-1,4-diazepan-1-yl]-3-oxopropyl]carbamate
CID 108919035
methyl 4-[4-[2-(3-methylphenyl)acetyl]-1,4-diazepan-1-yl]-4-oxobutanoate
CID 110797666

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[3-[4-[2-(3-bromophenyl)acetyl]-1,4-diazepan-1-yl]-3-oxopropyl]carbamate?
The IUPAC name of tert-butyl N-[3-[4-[2-(3-bromophenyl)acetyl]-1,4-diazepan-1-yl]-3-oxopropyl]carbamate (CID 108919003) is tert-butyl N-[3-[4-[2-(3-bromophenyl)acetyl]-1,4-diazepan-1-yl]-3-oxopropyl]carbamate.
What is the SMILES notation for tert-butyl N-[3-[4-[2-(3-bromophenyl)acetyl]-1,4-diazepan-1-yl]-3-oxopropyl]carbamate?
The canonical SMILES for tert-butyl N-[3-[4-[2-(3-bromophenyl)acetyl]-1,4-diazepan-1-yl]-3-oxopropyl]carbamate is CC(C)(C)OC(=O)NCCC(=O)N1CCCN(C(=O)Cc2cccc(Br)c2)CC1.
What is the InChIKey of tert-butyl N-[3-[4-[2-(3-bromophenyl)acetyl]-1,4-diazepan-1-yl]-3-oxopropyl]carbamate?
The InChIKey is XNKNIZUVPHCOCR-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H30BrN3O4/c1-21(2,3)29-20(28)23-9-8-18(26)24-10-5-11-25(13-12-24)19(27)15-16-6-4-7-17(22)14-16/h4,6-7,14H,5,8-13,15H2,1-3H3,(H,23,28).
What are the key properties of tert-butyl N-[3-[4-[2-(3-bromophenyl)acetyl]-1,4-diazepan-1-yl]-3-oxopropyl]carbamate?
tert-butyl N-[3-[4-[2-(3-bromophenyl)acetyl]-1,4-diazepan-1-yl]-3-oxopropyl]carbamate has a molecular weight of 468.39 g/mol, XLogP of 2.97, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[3-[4-[2-(3-bromophenyl)acetyl]-1,4-diazepan-1-yl]-3-oxopropyl]carbamate is sourced from PubChem (CID 108919003), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).