1-[(2S)-4-cyclohexyl-2-ethyl-3-oxo-5H-1,4-benzoxazepin-7-yl]-3-phenylurea

C24H29N3O3 — CID 93121827

IUPAC1-[(2S)-4-cyclohexyl-2-ethyl-3-oxo-5H-1,4-benzoxazepin-7-yl]-3-phenylurea
SMILESCC[C@@H]1Oc2ccc(NC(=O)Nc3ccccc3)cc2CN(C2CCCCC2)C1=O
InChIInChI=1S/C24H29N3O3/c1-2-21-23(28)27(20-11-7-4-8-12-20)16-17-15-19(13-14-22(17)30-21)26-24(29)25-18-9-5-3-6-10-18/h3,5-6,9-10,13-15,20-21H,2,4,7-8,11-12,16H2,1H3,(H2,25,26,29)/t21-/m0/s1
InChIKeyQVIPZLSFPIBVAG-NRFANRHFSA-N
MW407.51 g/mol
LogP5.16
Rot. Bonds4

About 1-[(2S)-4-cyclohexyl-2-ethyl-3-oxo-5H-1,4-benzoxazepin-7-yl]-3-phenylurea

1-[(2S)-4-cyclohexyl-2-ethyl-3-oxo-5H-1,4-benzoxazepin-7-yl]-3-phenylurea (PubChem CID 93121827) has the molecular formula C24H29N3O3 and a molecular weight of 407.51 g/mol. Its IUPAC name is 1-[(2S)-4-cyclohexyl-2-ethyl-3-oxo-5H-1,4-benzoxazepin-7-yl]-3-phenylurea.

Molecular Properties

Compound Name1-[(2S)-4-cyclohexyl-2-ethyl-3-oxo-5H-1,4-benzoxazepin-7-yl]-3-phenylurea
PubChem CID93121827
Molecular FormulaC24H29N3O3
Molecular Weight407.51 g/mol
Exact Mass407.22
IUPAC Name1-[(2S)-4-cyclohexyl-2-ethyl-3-oxo-5H-1,4-benzoxazepin-7-yl]-3-phenylurea
SMILESCC[C@@H]1Oc2ccc(NC(=O)Nc3ccccc3)cc2CN(C2CCCCC2)C1=O
InChIInChI=1S/C24H29N3O3/c1-2-21-23(28)27(20-11-7-4-8-12-20)16-17-15-19(13-14-22(17)30-21)26-24(29)25-18-9-5-3-6-10-18/h3,5-6,9-10,13-15,20-21H,2,4,7-8,11-12,16H2,1H3,(H2,25,26,29)/t21-/m0/s1
InChIKeyQVIPZLSFPIBVAG-NRFANRHFSA-N
XLogP5.16
TPSA70.67 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500407.51
LogP ≤ 55.16
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Analyze 1-[(2S)-4-cyclohexyl-2-ethyl-3-oxo-5H-1,4-benzoxazepin-7-yl]-3-phenylurea with MolForge

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Related Compounds

1-(3-chlorophenyl)-3-[(2R)-4-cyclohexyl-2-ethyl-3-oxo-5H-1,4-benzoxazepin-7-yl]urea
CID 93121828
benzyl N-(4-cyclohexyl-2-ethyl-3-oxo-5H-1,4-benzoxazepin-7-yl)carbamate
CID 42801571
2-chloro-N-[(2S)-4-cyclohexyl-2-ethyl-3-oxo-5H-1,4-benzoxazepin-7-yl]benzamide
CID 93121016
1-[(2S)-2-ethyl-3-oxo-4-[(1R)-1-phenylethyl]-5H-1,4-benzoxazepin-7-yl]-3-(4-propan-2-ylphenyl)urea
CID 93124606
N-[(2R)-2-ethyl-3-oxo-4-[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]-5H-1,4-benzoxazepin-7-yl]-2-thiophen-2-ylacetamide
CID 93120799
N-[(2R)-4-[(2S)-butan-2-yl]-2-ethyl-3-oxo-5H-1,4-benzoxazepin-7-yl]-2-phenylacetamide
CID 93120568
1-[2-ethyl-4-[(4-methoxyphenyl)methyl]-3-oxo-5H-1,4-benzoxazepin-7-yl]-3-(3-methoxyphenyl)urea
CID 42801793
[2-[[(2R)-2-ethyl-3-oxo-4-[(1S)-1,2,3,4-tetrahydronaphthalen-1-yl]-5H-1,4-benzoxazepin-7-yl]carbamoyl]phenyl] acetate
CID 93124045
1-[2-ethyl-4-[2-(2-methoxyphenyl)ethyl]-3-oxo-5H-1,4-benzoxazepin-7-yl]-3-(3-methoxyphenyl)urea
CID 42801789
1-[2-ethyl-4-[2-(2-methoxyphenyl)ethyl]-3-oxo-5H-1,4-benzoxazepin-7-yl]-3-(4-propan-2-ylphenyl)urea
CID 42801788
N-[(2S)-2-ethyl-3-oxo-4-[(1S)-1,2,3,4-tetrahydronaphthalen-1-yl]-5H-1,4-benzoxazepin-7-yl]-2-(3-methoxyphenyl)acetamide
CID 93120827
N-[2-ethyl-3-oxo-4-(1,2,3,4-tetrahydronaphthalen-1-yl)-5H-1,4-benzoxazepin-7-yl]quinoxaline-2-carboxamide
CID 42804140

Frequently Asked Questions

What is the IUPAC name of 1-[(2S)-4-cyclohexyl-2-ethyl-3-oxo-5H-1,4-benzoxazepin-7-yl]-3-phenylurea?
The IUPAC name of 1-[(2S)-4-cyclohexyl-2-ethyl-3-oxo-5H-1,4-benzoxazepin-7-yl]-3-phenylurea (CID 93121827) is 1-[(2S)-4-cyclohexyl-2-ethyl-3-oxo-5H-1,4-benzoxazepin-7-yl]-3-phenylurea.
What is the SMILES notation for 1-[(2S)-4-cyclohexyl-2-ethyl-3-oxo-5H-1,4-benzoxazepin-7-yl]-3-phenylurea?
The canonical SMILES for 1-[(2S)-4-cyclohexyl-2-ethyl-3-oxo-5H-1,4-benzoxazepin-7-yl]-3-phenylurea is CC[C@@H]1Oc2ccc(NC(=O)Nc3ccccc3)cc2CN(C2CCCCC2)C1=O.
What is the InChIKey of 1-[(2S)-4-cyclohexyl-2-ethyl-3-oxo-5H-1,4-benzoxazepin-7-yl]-3-phenylurea?
The InChIKey is QVIPZLSFPIBVAG-NRFANRHFSA-N. The full InChI is InChI=1S/C24H29N3O3/c1-2-21-23(28)27(20-11-7-4-8-12-20)16-17-15-19(13-14-22(17)30-21)26-24(29)25-18-9-5-3-6-10-18/h3,5-6,9-10,13-15,20-21H,2,4,7-8,11-12,16H2,1H3,(H2,25,26,29)/t21-/m0/s1.
What are the key properties of 1-[(2S)-4-cyclohexyl-2-ethyl-3-oxo-5H-1,4-benzoxazepin-7-yl]-3-phenylurea?
1-[(2S)-4-cyclohexyl-2-ethyl-3-oxo-5H-1,4-benzoxazepin-7-yl]-3-phenylurea has a molecular weight of 407.51 g/mol, XLogP of 5.16, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2S)-4-cyclohexyl-2-ethyl-3-oxo-5H-1,4-benzoxazepin-7-yl]-3-phenylurea is sourced from PubChem (CID 93121827), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).