1-[(2,2-difluorocyclopentyl)methyl]-3-(5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]oxazepin-3-ylmethyl)urea

C14H21F2N5O2 — CID 167918625

IUPAC1-[(2,2-difluorocyclopentyl)methyl]-3-(5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]oxazepin-3-ylmethyl)urea
SMILESO=C(NCc1nnc2n1CCOCC2)NCC1CCCC1(F)F
InChIInChI=1S/C14H21F2N5O2/c15-14(16)4-1-2-10(14)8-17-13(22)18-9-12-20-19-11-3-6-23-7-5-21(11)12/h10H,1-9H2,(H2,17,18,22)
InChIKeyQXNZSJQCWYKQTD-UHFFFAOYSA-N
MW329.35 g/mol
LogP1.09
Rot. Bonds4

About 1-[(2,2-difluorocyclopentyl)methyl]-3-(5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]oxazepin-3-ylmethyl)urea

1-[(2,2-difluorocyclopentyl)methyl]-3-(5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]oxazepin-3-ylmethyl)urea (PubChem CID 167918625) has the molecular formula C14H21F2N5O2 and a molecular weight of 329.35 g/mol. Its IUPAC name is 1-[(2,2-difluorocyclopentyl)methyl]-3-(5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]oxazepin-3-ylmethyl)urea.

Molecular Properties

Compound Name1-[(2,2-difluorocyclopentyl)methyl]-3-(5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]oxazepin-3-ylmethyl)urea
PubChem CID167918625
Molecular FormulaC14H21F2N5O2
Molecular Weight329.35 g/mol
Exact Mass329.17
IUPAC Name1-[(2,2-difluorocyclopentyl)methyl]-3-(5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]oxazepin-3-ylmethyl)urea
SMILESO=C(NCc1nnc2n1CCOCC2)NCC1CCCC1(F)F
InChIInChI=1S/C14H21F2N5O2/c15-14(16)4-1-2-10(14)8-17-13(22)18-9-12-20-19-11-3-6-23-7-5-21(11)12/h10H,1-9H2,(H2,17,18,22)
InChIKeyQXNZSJQCWYKQTD-UHFFFAOYSA-N
XLogP1.09
TPSA81.07 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500329.35
LogP ≤ 51.09
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze 1-[(2,2-difluorocyclopentyl)methyl]-3-(5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]oxazepin-3-ylmethyl)urea with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 1-[(2,2-difluorocyclopentyl)methyl]-3-(5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]oxazepin-3-ylmethyl)urea?
The IUPAC name of 1-[(2,2-difluorocyclopentyl)methyl]-3-(5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]oxazepin-3-ylmethyl)urea (CID 167918625) is 1-[(2,2-difluorocyclopentyl)methyl]-3-(5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]oxazepin-3-ylmethyl)urea.
What is the SMILES notation for 1-[(2,2-difluorocyclopentyl)methyl]-3-(5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]oxazepin-3-ylmethyl)urea?
The canonical SMILES for 1-[(2,2-difluorocyclopentyl)methyl]-3-(5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]oxazepin-3-ylmethyl)urea is O=C(NCc1nnc2n1CCOCC2)NCC1CCCC1(F)F.
What is the InChIKey of 1-[(2,2-difluorocyclopentyl)methyl]-3-(5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]oxazepin-3-ylmethyl)urea?
The InChIKey is QXNZSJQCWYKQTD-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H21F2N5O2/c15-14(16)4-1-2-10(14)8-17-13(22)18-9-12-20-19-11-3-6-23-7-5-21(11)12/h10H,1-9H2,(H2,17,18,22).
What are the key properties of 1-[(2,2-difluorocyclopentyl)methyl]-3-(5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]oxazepin-3-ylmethyl)urea?
1-[(2,2-difluorocyclopentyl)methyl]-3-(5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]oxazepin-3-ylmethyl)urea has a molecular weight of 329.35 g/mol, XLogP of 1.09, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2,2-difluorocyclopentyl)methyl]-3-(5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]oxazepin-3-ylmethyl)urea is sourced from PubChem (CID 167918625), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).