1-[(1S)-1-(1-benzofuran-2-yl)ethyl]-1-methyl-3-[(1R)-1-(3-oxo-4H-1,4-benzoxazin-6-yl)ethyl]urea

C22H23N3O4 — CID 94120490

IUPAC1-[(1S)-1-(1-benzofuran-2-yl)ethyl]-1-methyl-3-[(1R)-1-(3-oxo-4H-1,4-benzoxazin-6-yl)ethyl]urea
SMILESC[C@@H](NC(=O)N(C)[C@@H](C)c1cc2ccccc2o1)c1ccc2c(c1)NC(=O)CO2
InChIInChI=1S/C22H23N3O4/c1-13(15-8-9-19-17(10-15)24-21(26)12-28-19)23-22(27)25(3)14(2)20-11-16-6-4-5-7-18(16)29-20/h4-11,13-14H,12H2,1-3H3,(H,23,27)(H,24,26)/t13-,14+/m1/s1
InChIKeyLETSASHUWCVSLM-KGLIPLIRSA-N
MW393.44 g/mol
LogP4.23
Rot. Bonds4

About 1-[(1S)-1-(1-benzofuran-2-yl)ethyl]-1-methyl-3-[(1R)-1-(3-oxo-4H-1,4-benzoxazin-6-yl)ethyl]urea

1-[(1S)-1-(1-benzofuran-2-yl)ethyl]-1-methyl-3-[(1R)-1-(3-oxo-4H-1,4-benzoxazin-6-yl)ethyl]urea (PubChem CID 94120490) has the molecular formula C22H23N3O4 and a molecular weight of 393.44 g/mol. Its IUPAC name is 1-[(1S)-1-(1-benzofuran-2-yl)ethyl]-1-methyl-3-[(1R)-1-(3-oxo-4H-1,4-benzoxazin-6-yl)ethyl]urea.

Molecular Properties

Compound Name1-[(1S)-1-(1-benzofuran-2-yl)ethyl]-1-methyl-3-[(1R)-1-(3-oxo-4H-1,4-benzoxazin-6-yl)ethyl]urea
PubChem CID94120490
Molecular FormulaC22H23N3O4
Molecular Weight393.44 g/mol
Exact Mass393.17
IUPAC Name1-[(1S)-1-(1-benzofuran-2-yl)ethyl]-1-methyl-3-[(1R)-1-(3-oxo-4H-1,4-benzoxazin-6-yl)ethyl]urea
SMILESC[C@@H](NC(=O)N(C)[C@@H](C)c1cc2ccccc2o1)c1ccc2c(c1)NC(=O)CO2
InChIInChI=1S/C22H23N3O4/c1-13(15-8-9-19-17(10-15)24-21(26)12-28-19)23-22(27)25(3)14(2)20-11-16-6-4-5-7-18(16)29-20/h4-11,13-14H,12H2,1-3H3,(H,23,27)(H,24,26)/t13-,14+/m1/s1
InChIKeyLETSASHUWCVSLM-KGLIPLIRSA-N
XLogP4.23
TPSA83.81 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500393.44
LogP ≤ 54.23
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

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Frequently Asked Questions

What is the IUPAC name of 1-[(1S)-1-(1-benzofuran-2-yl)ethyl]-1-methyl-3-[(1R)-1-(3-oxo-4H-1,4-benzoxazin-6-yl)ethyl]urea?
The IUPAC name of 1-[(1S)-1-(1-benzofuran-2-yl)ethyl]-1-methyl-3-[(1R)-1-(3-oxo-4H-1,4-benzoxazin-6-yl)ethyl]urea (CID 94120490) is 1-[(1S)-1-(1-benzofuran-2-yl)ethyl]-1-methyl-3-[(1R)-1-(3-oxo-4H-1,4-benzoxazin-6-yl)ethyl]urea.
What is the SMILES notation for 1-[(1S)-1-(1-benzofuran-2-yl)ethyl]-1-methyl-3-[(1R)-1-(3-oxo-4H-1,4-benzoxazin-6-yl)ethyl]urea?
The canonical SMILES for 1-[(1S)-1-(1-benzofuran-2-yl)ethyl]-1-methyl-3-[(1R)-1-(3-oxo-4H-1,4-benzoxazin-6-yl)ethyl]urea is C[C@@H](NC(=O)N(C)[C@@H](C)c1cc2ccccc2o1)c1ccc2c(c1)NC(=O)CO2.
What is the InChIKey of 1-[(1S)-1-(1-benzofuran-2-yl)ethyl]-1-methyl-3-[(1R)-1-(3-oxo-4H-1,4-benzoxazin-6-yl)ethyl]urea?
The InChIKey is LETSASHUWCVSLM-KGLIPLIRSA-N. The full InChI is InChI=1S/C22H23N3O4/c1-13(15-8-9-19-17(10-15)24-21(26)12-28-19)23-22(27)25(3)14(2)20-11-16-6-4-5-7-18(16)29-20/h4-11,13-14H,12H2,1-3H3,(H,23,27)(H,24,26)/t13-,14+/m1/s1.
What are the key properties of 1-[(1S)-1-(1-benzofuran-2-yl)ethyl]-1-methyl-3-[(1R)-1-(3-oxo-4H-1,4-benzoxazin-6-yl)ethyl]urea?
1-[(1S)-1-(1-benzofuran-2-yl)ethyl]-1-methyl-3-[(1R)-1-(3-oxo-4H-1,4-benzoxazin-6-yl)ethyl]urea has a molecular weight of 393.44 g/mol, XLogP of 4.23, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(1S)-1-(1-benzofuran-2-yl)ethyl]-1-methyl-3-[(1R)-1-(3-oxo-4H-1,4-benzoxazin-6-yl)ethyl]urea is sourced from PubChem (CID 94120490), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).