1-[5-(isoquinolin-1-ylmethyl)-1,3-oxazolidin-2-yl]-3-phenylurea

C20H20N4O2 — CID 57078549

IUPAC1-[5-(isoquinolin-1-ylmethyl)-1,3-oxazolidin-2-yl]-3-phenylurea
SMILESO=C(Nc1ccccc1)NC1NCC(Cc2nccc3ccccc23)O1
InChIInChI=1S/C20H20N4O2/c25-19(23-15-7-2-1-3-8-15)24-20-22-13-16(26-20)12-18-17-9-5-4-6-14(17)10-11-21-18/h1-11,16,20,22H,12-13H2,(H2,23,24,25)
InChIKeyOKPIJBCGJVSMPB-UHFFFAOYSA-N
MW348.41 g/mol
LogP2.87
Rot. Bonds4

About 1-[5-(isoquinolin-1-ylmethyl)-1,3-oxazolidin-2-yl]-3-phenylurea

1-[5-(isoquinolin-1-ylmethyl)-1,3-oxazolidin-2-yl]-3-phenylurea (PubChem CID 57078549) has the molecular formula C20H20N4O2 and a molecular weight of 348.41 g/mol. Its IUPAC name is 1-[5-(isoquinolin-1-ylmethyl)-1,3-oxazolidin-2-yl]-3-phenylurea.

Molecular Properties

Compound Name1-[5-(isoquinolin-1-ylmethyl)-1,3-oxazolidin-2-yl]-3-phenylurea
PubChem CID57078549
Molecular FormulaC20H20N4O2
Molecular Weight348.41 g/mol
Exact Mass348.16
IUPAC Name1-[5-(isoquinolin-1-ylmethyl)-1,3-oxazolidin-2-yl]-3-phenylurea
SMILESO=C(Nc1ccccc1)NC1NCC(Cc2nccc3ccccc23)O1
InChIInChI=1S/C20H20N4O2/c25-19(23-15-7-2-1-3-8-15)24-20-22-13-16(26-20)12-18-17-9-5-4-6-14(17)10-11-21-18/h1-11,16,20,22H,12-13H2,(H2,23,24,25)
InChIKeyOKPIJBCGJVSMPB-UHFFFAOYSA-N
XLogP2.87
TPSA75.28 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500348.41
LogP ≤ 52.87
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-[5-(isoquinolin-1-ylmethyl)-1,3-oxazolidin-2-yl]-3-phenylurea?
The IUPAC name of 1-[5-(isoquinolin-1-ylmethyl)-1,3-oxazolidin-2-yl]-3-phenylurea (CID 57078549) is 1-[5-(isoquinolin-1-ylmethyl)-1,3-oxazolidin-2-yl]-3-phenylurea.
What is the SMILES notation for 1-[5-(isoquinolin-1-ylmethyl)-1,3-oxazolidin-2-yl]-3-phenylurea?
The canonical SMILES for 1-[5-(isoquinolin-1-ylmethyl)-1,3-oxazolidin-2-yl]-3-phenylurea is O=C(Nc1ccccc1)NC1NCC(Cc2nccc3ccccc23)O1.
What is the InChIKey of 1-[5-(isoquinolin-1-ylmethyl)-1,3-oxazolidin-2-yl]-3-phenylurea?
The InChIKey is OKPIJBCGJVSMPB-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H20N4O2/c25-19(23-15-7-2-1-3-8-15)24-20-22-13-16(26-20)12-18-17-9-5-4-6-14(17)10-11-21-18/h1-11,16,20,22H,12-13H2,(H2,23,24,25).
What are the key properties of 1-[5-(isoquinolin-1-ylmethyl)-1,3-oxazolidin-2-yl]-3-phenylurea?
1-[5-(isoquinolin-1-ylmethyl)-1,3-oxazolidin-2-yl]-3-phenylurea has a molecular weight of 348.41 g/mol, XLogP of 2.87, 4 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[5-(isoquinolin-1-ylmethyl)-1,3-oxazolidin-2-yl]-3-phenylurea is sourced from PubChem (CID 57078549), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).