1-[(2S)-3-(azepan-1-yl)-2-hydroxypropyl]-3-(4-methyl-3-oxo-1,4-benzoxazin-7-yl)urea

C19H28N4O4 — CID 125161646

IUPAC1-[(2S)-3-(azepan-1-yl)-2-hydroxypropyl]-3-(4-methyl-3-oxo-1,4-benzoxazin-7-yl)urea
SMILESCN1C(=O)COc2cc(NC(=O)NC[C@H](O)CN3CCCCCC3)ccc21
InChIInChI=1S/C19H28N4O4/c1-22-16-7-6-14(10-17(16)27-13-18(22)25)21-19(26)20-11-15(24)12-23-8-4-2-3-5-9-23/h6-7,10,15,24H,2-5,8-9,11-13H2,1H3,(H2,20,21,26)/t15-/m0/s1
InChIKeyJXUQGXWZCCCHLX-HNNXBMFYSA-N
MW376.46 g/mol
LogP1.40
Rot. Bonds5

About 1-[(2S)-3-(azepan-1-yl)-2-hydroxypropyl]-3-(4-methyl-3-oxo-1,4-benzoxazin-7-yl)urea

1-[(2S)-3-(azepan-1-yl)-2-hydroxypropyl]-3-(4-methyl-3-oxo-1,4-benzoxazin-7-yl)urea (PubChem CID 125161646) has the molecular formula C19H28N4O4 and a molecular weight of 376.46 g/mol. Its IUPAC name is 1-[(2S)-3-(azepan-1-yl)-2-hydroxypropyl]-3-(4-methyl-3-oxo-1,4-benzoxazin-7-yl)urea.

Molecular Properties

Compound Name1-[(2S)-3-(azepan-1-yl)-2-hydroxypropyl]-3-(4-methyl-3-oxo-1,4-benzoxazin-7-yl)urea
PubChem CID125161646
Molecular FormulaC19H28N4O4
Molecular Weight376.46 g/mol
Exact Mass376.21
IUPAC Name1-[(2S)-3-(azepan-1-yl)-2-hydroxypropyl]-3-(4-methyl-3-oxo-1,4-benzoxazin-7-yl)urea
SMILESCN1C(=O)COc2cc(NC(=O)NC[C@H](O)CN3CCCCCC3)ccc21
InChIInChI=1S/C19H28N4O4/c1-22-16-7-6-14(10-17(16)27-13-18(22)25)21-19(26)20-11-15(24)12-23-8-4-2-3-5-9-23/h6-7,10,15,24H,2-5,8-9,11-13H2,1H3,(H2,20,21,26)/t15-/m0/s1
InChIKeyJXUQGXWZCCCHLX-HNNXBMFYSA-N
XLogP1.40
TPSA94.14 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500376.46
LogP ≤ 51.40
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Related Compounds

(3S)-1-[2-[(4-methyl-3-oxo-1,4-benzoxazin-7-yl)carbamoylamino]ethyl]piperidine-3-carboxamide
CID 125438522
1-(3,4-dichlorophenyl)-3-(2-hydroxy-3-pyrrolidin-1-ylpropyl)urea
CID 110923508
1-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylmethyl)-3-(4-methyl-3-oxo-1,4-benzoxazin-7-yl)urea
CID 125439982
N-[3-[[(2R)-2-hydroxy-3-pyrrolidin-1-ylpropyl]carbamoylamino]-4-methylphenyl]propanamide
CID 125176210
N-[3-[(2-hydroxy-3-pyrrolidin-1-ylpropyl)carbamoylamino]-4-methylphenyl]propanamide
CID 118796036
1-[[4-(2,3-dihydroindol-1-ylmethyl)phenyl]methyl]-3-(4-methyl-3-oxo-1,4-benzoxazin-7-yl)urea
CID 166231822
1-(4-methyl-3-oxo-1,4-benzoxazin-7-yl)-3-[[2-(methylsulfanylmethyl)-1,3-thiazol-4-yl]methyl]urea
CID 125444687
ethyl 4-[(4-methyl-3-oxo-1,4-benzoxazin-7-yl)carbamoylamino]piperidine-1-carboxylate
CID 72888952
1-[(2R)-3-(azepan-1-yl)-2-hydroxypropyl]-3-(2-propylpyrazol-3-yl)urea
CID 125167669
1-[(2R)-2-(dimethylamino)-2-(3-methylthiophen-2-yl)ethyl]-3-(4-methyl-3-oxo-1,4-benzoxazin-6-yl)urea
CID 126433139
1-(2-cyclohexylsulfanylethyl)-3-(4-methyl-3-oxo-1,4-benzoxazin-6-yl)urea
CID 118765117
1-(4-chlorophenyl)-3-[2-hydroxy-3-(4-propylpiperazin-1-yl)propyl]urea
CID 44527624

Frequently Asked Questions

What is the IUPAC name of 1-[(2S)-3-(azepan-1-yl)-2-hydroxypropyl]-3-(4-methyl-3-oxo-1,4-benzoxazin-7-yl)urea?
The IUPAC name of 1-[(2S)-3-(azepan-1-yl)-2-hydroxypropyl]-3-(4-methyl-3-oxo-1,4-benzoxazin-7-yl)urea (CID 125161646) is 1-[(2S)-3-(azepan-1-yl)-2-hydroxypropyl]-3-(4-methyl-3-oxo-1,4-benzoxazin-7-yl)urea.
What is the SMILES notation for 1-[(2S)-3-(azepan-1-yl)-2-hydroxypropyl]-3-(4-methyl-3-oxo-1,4-benzoxazin-7-yl)urea?
The canonical SMILES for 1-[(2S)-3-(azepan-1-yl)-2-hydroxypropyl]-3-(4-methyl-3-oxo-1,4-benzoxazin-7-yl)urea is CN1C(=O)COc2cc(NC(=O)NC[C@H](O)CN3CCCCCC3)ccc21.
What is the InChIKey of 1-[(2S)-3-(azepan-1-yl)-2-hydroxypropyl]-3-(4-methyl-3-oxo-1,4-benzoxazin-7-yl)urea?
The InChIKey is JXUQGXWZCCCHLX-HNNXBMFYSA-N. The full InChI is InChI=1S/C19H28N4O4/c1-22-16-7-6-14(10-17(16)27-13-18(22)25)21-19(26)20-11-15(24)12-23-8-4-2-3-5-9-23/h6-7,10,15,24H,2-5,8-9,11-13H2,1H3,(H2,20,21,26)/t15-/m0/s1.
What are the key properties of 1-[(2S)-3-(azepan-1-yl)-2-hydroxypropyl]-3-(4-methyl-3-oxo-1,4-benzoxazin-7-yl)urea?
1-[(2S)-3-(azepan-1-yl)-2-hydroxypropyl]-3-(4-methyl-3-oxo-1,4-benzoxazin-7-yl)urea has a molecular weight of 376.46 g/mol, XLogP of 1.40, 5 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2S)-3-(azepan-1-yl)-2-hydroxypropyl]-3-(4-methyl-3-oxo-1,4-benzoxazin-7-yl)urea is sourced from PubChem (CID 125161646), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).