tert-butyl 4-[3-[4-bromo-1-(cyclopropylmethyl)benzotriazol-5-yl]oxy-2-hydroxypropyl]-1,4-diazepane-1-carboxylate

C23H34BrN5O4 — CID 67606256

IUPACtert-butyl 4-[3-[4-bromo-1-(cyclopropylmethyl)benzotriazol-5-yl]oxy-2-hydroxypropyl]-1,4-diazepane-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCCN(CC(O)COc2ccc3c(nnn3CC3CC3)c2Br)CC1
InChIInChI=1S/C23H34BrN5O4/c1-23(2,3)33-22(31)28-10-4-9-27(11-12-28)14-17(30)15-32-19-8-7-18-21(20(19)24)25-26-29(18)13-16-5-6-16/h7-8,16-17,30H,4-6,9-15H2,1-3H3
InChIKeyXPYYVIKNUNCTIB-UHFFFAOYSA-N
MW524.46 g/mol
LogP3.29
Rot. Bonds7

About tert-butyl 4-[3-[4-bromo-1-(cyclopropylmethyl)benzotriazol-5-yl]oxy-2-hydroxypropyl]-1,4-diazepane-1-carboxylate

tert-butyl 4-[3-[4-bromo-1-(cyclopropylmethyl)benzotriazol-5-yl]oxy-2-hydroxypropyl]-1,4-diazepane-1-carboxylate (PubChem CID 67606256) has the molecular formula C23H34BrN5O4 and a molecular weight of 524.46 g/mol. Its IUPAC name is tert-butyl 4-[3-[4-bromo-1-(cyclopropylmethyl)benzotriazol-5-yl]oxy-2-hydroxypropyl]-1,4-diazepane-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-[3-[4-bromo-1-(cyclopropylmethyl)benzotriazol-5-yl]oxy-2-hydroxypropyl]-1,4-diazepane-1-carboxylate
PubChem CID67606256
Molecular FormulaC23H34BrN5O4
Molecular Weight524.46 g/mol
Exact Mass523.18
IUPAC Nametert-butyl 4-[3-[4-bromo-1-(cyclopropylmethyl)benzotriazol-5-yl]oxy-2-hydroxypropyl]-1,4-diazepane-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCCN(CC(O)COc2ccc3c(nnn3CC3CC3)c2Br)CC1
InChIInChI=1S/C23H34BrN5O4/c1-23(2,3)33-22(31)28-10-4-9-27(11-12-28)14-17(30)15-32-19-8-7-18-21(20(19)24)25-26-29(18)13-16-5-6-16/h7-8,16-17,30H,4-6,9-15H2,1-3H3
InChIKeyXPYYVIKNUNCTIB-UHFFFAOYSA-N
XLogP3.29
TPSA92.95 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500524.46
LogP ≤ 53.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[3-[4-bromo-1-(cyclopropylmethyl)benzotriazol-5-yl]oxy-2-hydroxypropyl]-1,4-diazepane-1-carboxylate?
The IUPAC name of tert-butyl 4-[3-[4-bromo-1-(cyclopropylmethyl)benzotriazol-5-yl]oxy-2-hydroxypropyl]-1,4-diazepane-1-carboxylate (CID 67606256) is tert-butyl 4-[3-[4-bromo-1-(cyclopropylmethyl)benzotriazol-5-yl]oxy-2-hydroxypropyl]-1,4-diazepane-1-carboxylate.
What is the SMILES notation for tert-butyl 4-[3-[4-bromo-1-(cyclopropylmethyl)benzotriazol-5-yl]oxy-2-hydroxypropyl]-1,4-diazepane-1-carboxylate?
The canonical SMILES for tert-butyl 4-[3-[4-bromo-1-(cyclopropylmethyl)benzotriazol-5-yl]oxy-2-hydroxypropyl]-1,4-diazepane-1-carboxylate is CC(C)(C)OC(=O)N1CCCN(CC(O)COc2ccc3c(nnn3CC3CC3)c2Br)CC1.
What is the InChIKey of tert-butyl 4-[3-[4-bromo-1-(cyclopropylmethyl)benzotriazol-5-yl]oxy-2-hydroxypropyl]-1,4-diazepane-1-carboxylate?
The InChIKey is XPYYVIKNUNCTIB-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H34BrN5O4/c1-23(2,3)33-22(31)28-10-4-9-27(11-12-28)14-17(30)15-32-19-8-7-18-21(20(19)24)25-26-29(18)13-16-5-6-16/h7-8,16-17,30H,4-6,9-15H2,1-3H3.
What are the key properties of tert-butyl 4-[3-[4-bromo-1-(cyclopropylmethyl)benzotriazol-5-yl]oxy-2-hydroxypropyl]-1,4-diazepane-1-carboxylate?
tert-butyl 4-[3-[4-bromo-1-(cyclopropylmethyl)benzotriazol-5-yl]oxy-2-hydroxypropyl]-1,4-diazepane-1-carboxylate has a molecular weight of 524.46 g/mol, XLogP of 3.29, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[3-[4-bromo-1-(cyclopropylmethyl)benzotriazol-5-yl]oxy-2-hydroxypropyl]-1,4-diazepane-1-carboxylate is sourced from PubChem (CID 67606256), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).