1-[[(3R)-3-hydroxy-3,4-dihydro-2H-1,4-benzoxazin-7-yl]methyl]-3-[2-oxo-2-(2-pyridin-3-ylpyrrolidin-1-yl)ethyl]urea

C21H25N5O4 — CID 131980531

IUPAC1-[[(3R)-3-hydroxy-3,4-dihydro-2H-1,4-benzoxazin-7-yl]methyl]-3-[2-oxo-2-(2-pyridin-3-ylpyrrolidin-1-yl)ethyl]urea
SMILESO=C(NCC(=O)N1CCCC1c1cccnc1)NCc1ccc2c(c1)OC[C@@H](O)N2
InChIInChI=1S/C21H25N5O4/c27-19-13-30-18-9-14(5-6-16(18)25-19)10-23-21(29)24-12-20(28)26-8-2-4-17(26)15-3-1-7-22-11-15/h1,3,5-7,9,11,17,19,25,27H,2,4,8,10,12-13H2,(H2,23,24,29)/t17?,19-/m1/s1
InChIKeyUVYUURYHQMUPKU-WHCXFUJUSA-N
MW411.46 g/mol
LogP1.37
Rot. Bonds5

About 1-[[(3R)-3-hydroxy-3,4-dihydro-2H-1,4-benzoxazin-7-yl]methyl]-3-[2-oxo-2-(2-pyridin-3-ylpyrrolidin-1-yl)ethyl]urea

1-[[(3R)-3-hydroxy-3,4-dihydro-2H-1,4-benzoxazin-7-yl]methyl]-3-[2-oxo-2-(2-pyridin-3-ylpyrrolidin-1-yl)ethyl]urea (PubChem CID 131980531) has the molecular formula C21H25N5O4 and a molecular weight of 411.46 g/mol. Its IUPAC name is 1-[[(3R)-3-hydroxy-3,4-dihydro-2H-1,4-benzoxazin-7-yl]methyl]-3-[2-oxo-2-(2-pyridin-3-ylpyrrolidin-1-yl)ethyl]urea.

Molecular Properties

Compound Name1-[[(3R)-3-hydroxy-3,4-dihydro-2H-1,4-benzoxazin-7-yl]methyl]-3-[2-oxo-2-(2-pyridin-3-ylpyrrolidin-1-yl)ethyl]urea
PubChem CID131980531
Molecular FormulaC21H25N5O4
Molecular Weight411.46 g/mol
Exact Mass411.19
IUPAC Name1-[[(3R)-3-hydroxy-3,4-dihydro-2H-1,4-benzoxazin-7-yl]methyl]-3-[2-oxo-2-(2-pyridin-3-ylpyrrolidin-1-yl)ethyl]urea
SMILESO=C(NCC(=O)N1CCCC1c1cccnc1)NCc1ccc2c(c1)OC[C@@H](O)N2
InChIInChI=1S/C21H25N5O4/c27-19-13-30-18-9-14(5-6-16(18)25-19)10-23-21(29)24-12-20(28)26-8-2-4-17(26)15-3-1-7-22-11-15/h1,3,5-7,9,11,17,19,25,27H,2,4,8,10,12-13H2,(H2,23,24,29)/t17?,19-/m1/s1
InChIKeyUVYUURYHQMUPKU-WHCXFUJUSA-N
XLogP1.37
TPSA115.82 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500411.46
LogP ≤ 51.37
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Analyze 1-[[(3R)-3-hydroxy-3,4-dihydro-2H-1,4-benzoxazin-7-yl]methyl]-3-[2-oxo-2-(2-pyridin-3-ylpyrrolidin-1-yl)ethyl]urea with MolForge

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Related Compounds

3-[(3R)-3-hydroxy-3,4-dihydro-2H-1,4-benzoxazin-7-yl]-N-[2-[(2R)-2-(2-methylsulfanylphenyl)pyrrolidin-1-yl]-2-oxoethyl]propanamide
CID 131974849
1-[[(2R,5R)-5-ethyl-2-hydroxy-1,2,3,5-tetrahydro-4,1-benzoxazepin-7-yl]methyl]-3-[2-[(2R)-2-(2-methylsulfanylphenyl)pyrrolidin-1-yl]-2-oxoethyl]urea
CID 131980742
2-chloro-1-[(2R)-2-pyridin-3-ylpyrrolidin-1-yl]ethanone
CID 14619396
1-[(4-fluorophenyl)methyl]-3-[2-[2-(3-methoxyphenyl)pyrrolidin-1-yl]-2-oxoethyl]urea
CID 46699945
1-[(4-aminophenyl)methyl]-3-[2-oxo-2-[(2R)-2-pyridin-3-ylpyrrolidin-1-yl]ethyl]urea;2-[(6-amino-3-pyridinyl)methylcarbamoylamino]-N-(1,3-benzodioxol-5-ylmethyl)-N-propan-2-ylacetamide;2-[(6-amino-3-pyridinyl)methylcarbamoylamino]-N-[(5-oxopyrrolidin-2-yl)methyl]-N-propan-2-ylacetamide
CID 161145649
2-(4-chlorophenyl)-1-(2-pyridin-3-ylpyrrolidin-1-yl)ethanone
CID 110871568
1-[[(1R,9R,10S)-10-hydroxy-12-oxa-8-azatricyclo[7.3.1.02,7]trideca-2(7),3,5-trien-4-yl]methyl]-3-[2-[(2R)-2-(2-methylsulfanylphenyl)pyrrolidin-1-yl]-2-oxoethyl]urea
CID 130476256
1-[[(1S,9R,10S)-10-hydroxy-12-oxa-8-azatricyclo[7.3.1.02,7]trideca-2(7),3,5-trien-4-yl]methyl]-3-[2-[(2S)-2-(2-methylsulfanylphenyl)pyrrolidin-1-yl]-2-oxoethyl]urea
CID 140812338
1-[[(1S,9S,10S)-10-hydroxy-12-oxa-8-azatricyclo[7.3.1.02,7]trideca-2(7),3,5-trien-4-yl]methyl]-3-[2-[(2R)-2-(2-methylsulfanylphenyl)pyrrolidin-1-yl]-2-oxoethyl]urea
CID 130476279
3-oxo-3-(2-pyridin-3-ylpyrrolidin-1-yl)propanenitrile
CID 121204678
3-oxo-3-[(2S)-2-pyridin-3-ylpyrrolidin-1-yl]propanenitrile
CID 129491996
6-amino-1-(2-pyridin-3-ylpyrrolidin-1-yl)hexan-1-one
CID 43579466

Frequently Asked Questions

What is the IUPAC name of 1-[[(3R)-3-hydroxy-3,4-dihydro-2H-1,4-benzoxazin-7-yl]methyl]-3-[2-oxo-2-(2-pyridin-3-ylpyrrolidin-1-yl)ethyl]urea?
The IUPAC name of 1-[[(3R)-3-hydroxy-3,4-dihydro-2H-1,4-benzoxazin-7-yl]methyl]-3-[2-oxo-2-(2-pyridin-3-ylpyrrolidin-1-yl)ethyl]urea (CID 131980531) is 1-[[(3R)-3-hydroxy-3,4-dihydro-2H-1,4-benzoxazin-7-yl]methyl]-3-[2-oxo-2-(2-pyridin-3-ylpyrrolidin-1-yl)ethyl]urea.
What is the SMILES notation for 1-[[(3R)-3-hydroxy-3,4-dihydro-2H-1,4-benzoxazin-7-yl]methyl]-3-[2-oxo-2-(2-pyridin-3-ylpyrrolidin-1-yl)ethyl]urea?
The canonical SMILES for 1-[[(3R)-3-hydroxy-3,4-dihydro-2H-1,4-benzoxazin-7-yl]methyl]-3-[2-oxo-2-(2-pyridin-3-ylpyrrolidin-1-yl)ethyl]urea is O=C(NCC(=O)N1CCCC1c1cccnc1)NCc1ccc2c(c1)OC[C@@H](O)N2.
What is the InChIKey of 1-[[(3R)-3-hydroxy-3,4-dihydro-2H-1,4-benzoxazin-7-yl]methyl]-3-[2-oxo-2-(2-pyridin-3-ylpyrrolidin-1-yl)ethyl]urea?
The InChIKey is UVYUURYHQMUPKU-WHCXFUJUSA-N. The full InChI is InChI=1S/C21H25N5O4/c27-19-13-30-18-9-14(5-6-16(18)25-19)10-23-21(29)24-12-20(28)26-8-2-4-17(26)15-3-1-7-22-11-15/h1,3,5-7,9,11,17,19,25,27H,2,4,8,10,12-13H2,(H2,23,24,29)/t17?,19-/m1/s1.
What are the key properties of 1-[[(3R)-3-hydroxy-3,4-dihydro-2H-1,4-benzoxazin-7-yl]methyl]-3-[2-oxo-2-(2-pyridin-3-ylpyrrolidin-1-yl)ethyl]urea?
1-[[(3R)-3-hydroxy-3,4-dihydro-2H-1,4-benzoxazin-7-yl]methyl]-3-[2-oxo-2-(2-pyridin-3-ylpyrrolidin-1-yl)ethyl]urea has a molecular weight of 411.46 g/mol, XLogP of 1.37, 5 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[(3R)-3-hydroxy-3,4-dihydro-2H-1,4-benzoxazin-7-yl]methyl]-3-[2-oxo-2-(2-pyridin-3-ylpyrrolidin-1-yl)ethyl]urea is sourced from PubChem (CID 131980531), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).