3-(benzotriazol-1-yl)-1-[6-hydroxy-6-(pyrrolidin-1-ylmethyl)-1,4-oxazepan-4-yl]propan-1-one

C19H27N5O3 — CID 70731348

IUPAC3-(benzotriazol-1-yl)-1-[6-hydroxy-6-(pyrrolidin-1-ylmethyl)-1,4-oxazepan-4-yl]propan-1-one
SMILESO=C(CCn1nnc2ccccc21)N1CCOCC(O)(CN2CCCC2)C1
InChIInChI=1S/C19H27N5O3/c25-18(7-10-24-17-6-2-1-5-16(17)20-21-24)23-11-12-27-15-19(26,14-23)13-22-8-3-4-9-22/h1-2,5-6,26H,3-4,7-15H2
InChIKeyAJGCQDQAENOXTA-UHFFFAOYSA-N
MW373.46 g/mol
LogP0.51
Rot. Bonds5

About 3-(benzotriazol-1-yl)-1-[6-hydroxy-6-(pyrrolidin-1-ylmethyl)-1,4-oxazepan-4-yl]propan-1-one

3-(benzotriazol-1-yl)-1-[6-hydroxy-6-(pyrrolidin-1-ylmethyl)-1,4-oxazepan-4-yl]propan-1-one (PubChem CID 70731348) has the molecular formula C19H27N5O3 and a molecular weight of 373.46 g/mol. Its IUPAC name is 3-(benzotriazol-1-yl)-1-[6-hydroxy-6-(pyrrolidin-1-ylmethyl)-1,4-oxazepan-4-yl]propan-1-one.

Molecular Properties

Compound Name3-(benzotriazol-1-yl)-1-[6-hydroxy-6-(pyrrolidin-1-ylmethyl)-1,4-oxazepan-4-yl]propan-1-one
PubChem CID70731348
Molecular FormulaC19H27N5O3
Molecular Weight373.46 g/mol
Exact Mass373.21
IUPAC Name3-(benzotriazol-1-yl)-1-[6-hydroxy-6-(pyrrolidin-1-ylmethyl)-1,4-oxazepan-4-yl]propan-1-one
SMILESO=C(CCn1nnc2ccccc21)N1CCOCC(O)(CN2CCCC2)C1
InChIInChI=1S/C19H27N5O3/c25-18(7-10-24-17-6-2-1-5-16(17)20-21-24)23-11-12-27-15-19(26,14-23)13-22-8-3-4-9-22/h1-2,5-6,26H,3-4,7-15H2
InChIKeyAJGCQDQAENOXTA-UHFFFAOYSA-N
XLogP0.51
TPSA83.72 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500373.46
LogP ≤ 50.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 3-(benzotriazol-1-yl)-1-[6-hydroxy-6-(pyrrolidin-1-ylmethyl)-1,4-oxazepan-4-yl]propan-1-one?
The IUPAC name of 3-(benzotriazol-1-yl)-1-[6-hydroxy-6-(pyrrolidin-1-ylmethyl)-1,4-oxazepan-4-yl]propan-1-one (CID 70731348) is 3-(benzotriazol-1-yl)-1-[6-hydroxy-6-(pyrrolidin-1-ylmethyl)-1,4-oxazepan-4-yl]propan-1-one.
What is the SMILES notation for 3-(benzotriazol-1-yl)-1-[6-hydroxy-6-(pyrrolidin-1-ylmethyl)-1,4-oxazepan-4-yl]propan-1-one?
The canonical SMILES for 3-(benzotriazol-1-yl)-1-[6-hydroxy-6-(pyrrolidin-1-ylmethyl)-1,4-oxazepan-4-yl]propan-1-one is O=C(CCn1nnc2ccccc21)N1CCOCC(O)(CN2CCCC2)C1.
What is the InChIKey of 3-(benzotriazol-1-yl)-1-[6-hydroxy-6-(pyrrolidin-1-ylmethyl)-1,4-oxazepan-4-yl]propan-1-one?
The InChIKey is AJGCQDQAENOXTA-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H27N5O3/c25-18(7-10-24-17-6-2-1-5-16(17)20-21-24)23-11-12-27-15-19(26,14-23)13-22-8-3-4-9-22/h1-2,5-6,26H,3-4,7-15H2.
What are the key properties of 3-(benzotriazol-1-yl)-1-[6-hydroxy-6-(pyrrolidin-1-ylmethyl)-1,4-oxazepan-4-yl]propan-1-one?
3-(benzotriazol-1-yl)-1-[6-hydroxy-6-(pyrrolidin-1-ylmethyl)-1,4-oxazepan-4-yl]propan-1-one has a molecular weight of 373.46 g/mol, XLogP of 0.51, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(benzotriazol-1-yl)-1-[6-hydroxy-6-(pyrrolidin-1-ylmethyl)-1,4-oxazepan-4-yl]propan-1-one is sourced from PubChem (CID 70731348), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).