(5-cyclopropyl-1,3-oxazol-4-yl)-[6-hydroxy-6-(pyrrolidin-1-ylmethyl)-1,4-oxazepan-4-yl]methanone

C17H25N3O4 — CID 70746727

IUPAC(5-cyclopropyl-1,3-oxazol-4-yl)-[6-hydroxy-6-(pyrrolidin-1-ylmethyl)-1,4-oxazepan-4-yl]methanone
SMILESO=C(c1ncoc1C1CC1)N1CCOCC(O)(CN2CCCC2)C1
InChIInChI=1S/C17H25N3O4/c21-16(14-15(13-3-4-13)24-12-18-14)20-7-8-23-11-17(22,10-20)9-19-5-1-2-6-19/h12-13,22H,1-11H2
InChIKeyILOKWPCJKWYEMQ-UHFFFAOYSA-N
MW335.40 g/mol
LogP0.85
Rot. Bonds4

About (5-cyclopropyl-1,3-oxazol-4-yl)-[6-hydroxy-6-(pyrrolidin-1-ylmethyl)-1,4-oxazepan-4-yl]methanone

(5-cyclopropyl-1,3-oxazol-4-yl)-[6-hydroxy-6-(pyrrolidin-1-ylmethyl)-1,4-oxazepan-4-yl]methanone (PubChem CID 70746727) has the molecular formula C17H25N3O4 and a molecular weight of 335.40 g/mol. Its IUPAC name is (5-cyclopropyl-1,3-oxazol-4-yl)-[6-hydroxy-6-(pyrrolidin-1-ylmethyl)-1,4-oxazepan-4-yl]methanone.

Molecular Properties

Compound Name(5-cyclopropyl-1,3-oxazol-4-yl)-[6-hydroxy-6-(pyrrolidin-1-ylmethyl)-1,4-oxazepan-4-yl]methanone
PubChem CID70746727
Molecular FormulaC17H25N3O4
Molecular Weight335.40 g/mol
Exact Mass335.18
IUPAC Name(5-cyclopropyl-1,3-oxazol-4-yl)-[6-hydroxy-6-(pyrrolidin-1-ylmethyl)-1,4-oxazepan-4-yl]methanone
SMILESO=C(c1ncoc1C1CC1)N1CCOCC(O)(CN2CCCC2)C1
InChIInChI=1S/C17H25N3O4/c21-16(14-15(13-3-4-13)24-12-18-14)20-7-8-23-11-17(22,10-20)9-19-5-1-2-6-19/h12-13,22H,1-11H2
InChIKeyILOKWPCJKWYEMQ-UHFFFAOYSA-N
XLogP0.85
TPSA79.04 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500335.40
LogP ≤ 50.85
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of (5-cyclopropyl-1,3-oxazol-4-yl)-[6-hydroxy-6-(pyrrolidin-1-ylmethyl)-1,4-oxazepan-4-yl]methanone?
The IUPAC name of (5-cyclopropyl-1,3-oxazol-4-yl)-[6-hydroxy-6-(pyrrolidin-1-ylmethyl)-1,4-oxazepan-4-yl]methanone (CID 70746727) is (5-cyclopropyl-1,3-oxazol-4-yl)-[6-hydroxy-6-(pyrrolidin-1-ylmethyl)-1,4-oxazepan-4-yl]methanone.
What is the SMILES notation for (5-cyclopropyl-1,3-oxazol-4-yl)-[6-hydroxy-6-(pyrrolidin-1-ylmethyl)-1,4-oxazepan-4-yl]methanone?
The canonical SMILES for (5-cyclopropyl-1,3-oxazol-4-yl)-[6-hydroxy-6-(pyrrolidin-1-ylmethyl)-1,4-oxazepan-4-yl]methanone is O=C(c1ncoc1C1CC1)N1CCOCC(O)(CN2CCCC2)C1.
What is the InChIKey of (5-cyclopropyl-1,3-oxazol-4-yl)-[6-hydroxy-6-(pyrrolidin-1-ylmethyl)-1,4-oxazepan-4-yl]methanone?
The InChIKey is ILOKWPCJKWYEMQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H25N3O4/c21-16(14-15(13-3-4-13)24-12-18-14)20-7-8-23-11-17(22,10-20)9-19-5-1-2-6-19/h12-13,22H,1-11H2.
What are the key properties of (5-cyclopropyl-1,3-oxazol-4-yl)-[6-hydroxy-6-(pyrrolidin-1-ylmethyl)-1,4-oxazepan-4-yl]methanone?
(5-cyclopropyl-1,3-oxazol-4-yl)-[6-hydroxy-6-(pyrrolidin-1-ylmethyl)-1,4-oxazepan-4-yl]methanone has a molecular weight of 335.40 g/mol, XLogP of 0.85, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (5-cyclopropyl-1,3-oxazol-4-yl)-[6-hydroxy-6-(pyrrolidin-1-ylmethyl)-1,4-oxazepan-4-yl]methanone is sourced from PubChem (CID 70746727), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).