1-[[(7R)-7-bicyclo[4.2.0]octa-1,3,5-trienyl]methyl]-3-[2-(1,4-oxazepan-4-yl)ethyl]urea

C17H25N3O2 — CID 99823466

IUPAC1-[[(7R)-7-bicyclo[4.2.0]octa-1,3,5-trienyl]methyl]-3-[2-(1,4-oxazepan-4-yl)ethyl]urea
SMILESO=C(NCCN1CCCOCC1)NC[C@@H]1Cc2ccccc21
InChIInChI=1S/C17H25N3O2/c21-17(18-6-8-20-7-3-10-22-11-9-20)19-13-15-12-14-4-1-2-5-16(14)15/h1-2,4-5,15H,3,6-13H2,(H2,18,19,21)/t15-/m0/s1
InChIKeyFTBIHXKKRHDDPO-HNNXBMFYSA-N
MW303.41 g/mol
LogP1.35
Rot. Bonds5

About 1-[[(7R)-7-bicyclo[4.2.0]octa-1,3,5-trienyl]methyl]-3-[2-(1,4-oxazepan-4-yl)ethyl]urea

1-[[(7R)-7-bicyclo[4.2.0]octa-1,3,5-trienyl]methyl]-3-[2-(1,4-oxazepan-4-yl)ethyl]urea (PubChem CID 99823466) has the molecular formula C17H25N3O2 and a molecular weight of 303.41 g/mol. Its IUPAC name is 1-[[(7R)-7-bicyclo[4.2.0]octa-1,3,5-trienyl]methyl]-3-[2-(1,4-oxazepan-4-yl)ethyl]urea.

Molecular Properties

Compound Name1-[[(7R)-7-bicyclo[4.2.0]octa-1,3,5-trienyl]methyl]-3-[2-(1,4-oxazepan-4-yl)ethyl]urea
PubChem CID99823466
Molecular FormulaC17H25N3O2
Molecular Weight303.41 g/mol
Exact Mass303.19
IUPAC Name1-[[(7R)-7-bicyclo[4.2.0]octa-1,3,5-trienyl]methyl]-3-[2-(1,4-oxazepan-4-yl)ethyl]urea
SMILESO=C(NCCN1CCCOCC1)NC[C@@H]1Cc2ccccc21
InChIInChI=1S/C17H25N3O2/c21-17(18-6-8-20-7-3-10-22-11-9-20)19-13-15-12-14-4-1-2-5-16(14)15/h1-2,4-5,15H,3,6-13H2,(H2,18,19,21)/t15-/m0/s1
InChIKeyFTBIHXKKRHDDPO-HNNXBMFYSA-N
XLogP1.35
TPSA53.60 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500303.41
LogP ≤ 51.35
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1-[[(7R)-7-bicyclo[4.2.0]octa-1,3,5-trienyl]methyl]-3-[2-(1,4-oxazepan-4-yl)ethyl]urea?
The IUPAC name of 1-[[(7R)-7-bicyclo[4.2.0]octa-1,3,5-trienyl]methyl]-3-[2-(1,4-oxazepan-4-yl)ethyl]urea (CID 99823466) is 1-[[(7R)-7-bicyclo[4.2.0]octa-1,3,5-trienyl]methyl]-3-[2-(1,4-oxazepan-4-yl)ethyl]urea.
What is the SMILES notation for 1-[[(7R)-7-bicyclo[4.2.0]octa-1,3,5-trienyl]methyl]-3-[2-(1,4-oxazepan-4-yl)ethyl]urea?
The canonical SMILES for 1-[[(7R)-7-bicyclo[4.2.0]octa-1,3,5-trienyl]methyl]-3-[2-(1,4-oxazepan-4-yl)ethyl]urea is O=C(NCCN1CCCOCC1)NC[C@@H]1Cc2ccccc21.
What is the InChIKey of 1-[[(7R)-7-bicyclo[4.2.0]octa-1,3,5-trienyl]methyl]-3-[2-(1,4-oxazepan-4-yl)ethyl]urea?
The InChIKey is FTBIHXKKRHDDPO-HNNXBMFYSA-N. The full InChI is InChI=1S/C17H25N3O2/c21-17(18-6-8-20-7-3-10-22-11-9-20)19-13-15-12-14-4-1-2-5-16(14)15/h1-2,4-5,15H,3,6-13H2,(H2,18,19,21)/t15-/m0/s1.
What are the key properties of 1-[[(7R)-7-bicyclo[4.2.0]octa-1,3,5-trienyl]methyl]-3-[2-(1,4-oxazepan-4-yl)ethyl]urea?
1-[[(7R)-7-bicyclo[4.2.0]octa-1,3,5-trienyl]methyl]-3-[2-(1,4-oxazepan-4-yl)ethyl]urea has a molecular weight of 303.41 g/mol, XLogP of 1.35, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[(7R)-7-bicyclo[4.2.0]octa-1,3,5-trienyl]methyl]-3-[2-(1,4-oxazepan-4-yl)ethyl]urea is sourced from PubChem (CID 99823466), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).