1-(8-chloro-3-oxo-4H-1,4-benzoxazin-6-yl)-3-[[3-(2-methoxyethyl)imidazol-4-yl]methyl]urea

C16H18ClN5O4 — CID 72940540

IUPAC1-(8-chloro-3-oxo-4H-1,4-benzoxazin-6-yl)-3-[[3-(2-methoxyethyl)imidazol-4-yl]methyl]urea
SMILESCOCCn1cncc1CNC(=O)Nc1cc(Cl)c2c(c1)NC(=O)CO2
InChIInChI=1S/C16H18ClN5O4/c1-25-3-2-22-9-18-6-11(22)7-19-16(24)20-10-4-12(17)15-13(5-10)21-14(23)8-26-15/h4-6,9H,2-3,7-8H2,1H3,(H,21,23)(H2,19,20,24)
InChIKeyAVTBYFRJPHTUAR-UHFFFAOYSA-N
MW379.80 g/mol
LogP1.84
Rot. Bonds6

About 1-(8-chloro-3-oxo-4H-1,4-benzoxazin-6-yl)-3-[[3-(2-methoxyethyl)imidazol-4-yl]methyl]urea

1-(8-chloro-3-oxo-4H-1,4-benzoxazin-6-yl)-3-[[3-(2-methoxyethyl)imidazol-4-yl]methyl]urea (PubChem CID 72940540) has the molecular formula C16H18ClN5O4 and a molecular weight of 379.80 g/mol. Its IUPAC name is 1-(8-chloro-3-oxo-4H-1,4-benzoxazin-6-yl)-3-[[3-(2-methoxyethyl)imidazol-4-yl]methyl]urea.

Molecular Properties

Compound Name1-(8-chloro-3-oxo-4H-1,4-benzoxazin-6-yl)-3-[[3-(2-methoxyethyl)imidazol-4-yl]methyl]urea
PubChem CID72940540
Molecular FormulaC16H18ClN5O4
Molecular Weight379.80 g/mol
Exact Mass379.10
IUPAC Name1-(8-chloro-3-oxo-4H-1,4-benzoxazin-6-yl)-3-[[3-(2-methoxyethyl)imidazol-4-yl]methyl]urea
SMILESCOCCn1cncc1CNC(=O)Nc1cc(Cl)c2c(c1)NC(=O)CO2
InChIInChI=1S/C16H18ClN5O4/c1-25-3-2-22-9-18-6-11(22)7-19-16(24)20-10-4-12(17)15-13(5-10)21-14(23)8-26-15/h4-6,9H,2-3,7-8H2,1H3,(H,21,23)(H2,19,20,24)
InChIKeyAVTBYFRJPHTUAR-UHFFFAOYSA-N
XLogP1.84
TPSA106.51 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500379.80
LogP ≤ 51.84
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 1-(8-chloro-3-oxo-4H-1,4-benzoxazin-6-yl)-3-[[3-(2-methoxyethyl)imidazol-4-yl]methyl]urea?
The IUPAC name of 1-(8-chloro-3-oxo-4H-1,4-benzoxazin-6-yl)-3-[[3-(2-methoxyethyl)imidazol-4-yl]methyl]urea (CID 72940540) is 1-(8-chloro-3-oxo-4H-1,4-benzoxazin-6-yl)-3-[[3-(2-methoxyethyl)imidazol-4-yl]methyl]urea.
What is the SMILES notation for 1-(8-chloro-3-oxo-4H-1,4-benzoxazin-6-yl)-3-[[3-(2-methoxyethyl)imidazol-4-yl]methyl]urea?
The canonical SMILES for 1-(8-chloro-3-oxo-4H-1,4-benzoxazin-6-yl)-3-[[3-(2-methoxyethyl)imidazol-4-yl]methyl]urea is COCCn1cncc1CNC(=O)Nc1cc(Cl)c2c(c1)NC(=O)CO2.
What is the InChIKey of 1-(8-chloro-3-oxo-4H-1,4-benzoxazin-6-yl)-3-[[3-(2-methoxyethyl)imidazol-4-yl]methyl]urea?
The InChIKey is AVTBYFRJPHTUAR-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H18ClN5O4/c1-25-3-2-22-9-18-6-11(22)7-19-16(24)20-10-4-12(17)15-13(5-10)21-14(23)8-26-15/h4-6,9H,2-3,7-8H2,1H3,(H,21,23)(H2,19,20,24).
What are the key properties of 1-(8-chloro-3-oxo-4H-1,4-benzoxazin-6-yl)-3-[[3-(2-methoxyethyl)imidazol-4-yl]methyl]urea?
1-(8-chloro-3-oxo-4H-1,4-benzoxazin-6-yl)-3-[[3-(2-methoxyethyl)imidazol-4-yl]methyl]urea has a molecular weight of 379.80 g/mol, XLogP of 1.84, 6 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(8-chloro-3-oxo-4H-1,4-benzoxazin-6-yl)-3-[[3-(2-methoxyethyl)imidazol-4-yl]methyl]urea is sourced from PubChem (CID 72940540), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).