3-cyclohexyl-N-[(2S)-5-(3,5-dihydro-2H-1,4-benzoxazepin-4-yl)-1,5-dioxopentan-2-yl]propanamide

C23H32N2O4 — CID 166756401

IUPAC3-cyclohexyl-N-[(2S)-5-(3,5-dihydro-2H-1,4-benzoxazepin-4-yl)-1,5-dioxopentan-2-yl]propanamide
SMILESO=C[C@H](CCC(=O)N1CCOc2ccccc2C1)NC(=O)CCC1CCCCC1
InChIInChI=1S/C23H32N2O4/c26-17-20(24-22(27)12-10-18-6-2-1-3-7-18)11-13-23(28)25-14-15-29-21-9-5-4-8-19(21)16-25/h4-5,8-9,17-18,20H,1-3,6-7,10-16H2,(H,24,27)/t20-/m0/s1
InChIKeyFWUDTRPJJLMDDJ-FQEVSTJZSA-N
MW400.52 g/mol
LogP3.23
Rot. Bonds8

About 3-cyclohexyl-N-[(2S)-5-(3,5-dihydro-2H-1,4-benzoxazepin-4-yl)-1,5-dioxopentan-2-yl]propanamide

3-cyclohexyl-N-[(2S)-5-(3,5-dihydro-2H-1,4-benzoxazepin-4-yl)-1,5-dioxopentan-2-yl]propanamide (PubChem CID 166756401) has the molecular formula C23H32N2O4 and a molecular weight of 400.52 g/mol. Its IUPAC name is 3-cyclohexyl-N-[(2S)-5-(3,5-dihydro-2H-1,4-benzoxazepin-4-yl)-1,5-dioxopentan-2-yl]propanamide.

Molecular Properties

Compound Name3-cyclohexyl-N-[(2S)-5-(3,5-dihydro-2H-1,4-benzoxazepin-4-yl)-1,5-dioxopentan-2-yl]propanamide
PubChem CID166756401
Molecular FormulaC23H32N2O4
Molecular Weight400.52 g/mol
Exact Mass400.24
IUPAC Name3-cyclohexyl-N-[(2S)-5-(3,5-dihydro-2H-1,4-benzoxazepin-4-yl)-1,5-dioxopentan-2-yl]propanamide
SMILESO=C[C@H](CCC(=O)N1CCOc2ccccc2C1)NC(=O)CCC1CCCCC1
InChIInChI=1S/C23H32N2O4/c26-17-20(24-22(27)12-10-18-6-2-1-3-7-18)11-13-23(28)25-14-15-29-21-9-5-4-8-19(21)16-25/h4-5,8-9,17-18,20H,1-3,6-7,10-16H2,(H,24,27)/t20-/m0/s1
InChIKeyFWUDTRPJJLMDDJ-FQEVSTJZSA-N
XLogP3.23
TPSA75.71 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500400.52
LogP ≤ 53.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}

Analyze 3-cyclohexyl-N-[(2S)-5-(3,5-dihydro-2H-1,4-benzoxazepin-4-yl)-1,5-dioxopentan-2-yl]propanamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

propyl N-[3-cyclohexyl-1-[[5-(3,5-dihydro-2H-1,4-benzoxazepin-4-yl)-1,5-dioxopentan-2-yl]amino]-1-oxopropan-2-yl]carbamate
CID 175380080
CID 156883803
CID 156883803
2-amino-5-(3,5-dihydro-2H-1,4-benzoxazepin-4-yl)-5-oxopentanoic acid
CID 166748781
methyl (2S)-2-amino-5-(3,5-dihydro-2H-1,4-benzoxazepin-4-yl)-5-oxopentanoate;hydrochloride
CID 156858057
(2S)-5-(3,5-dihydro-2H-1,4-benzoxazepin-4-yl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-5-oxopentanoic acid
CID 166748507
tert-butyl 4-[[(2S)-3-cyclohexyl-1-[[(2S)-1-diethoxyphosphoryl-5-(3,5-dihydro-2H-1,4-benzoxazepin-4-yl)-1-hydroxy-5-oxopentan-2-yl]amino]-1-oxopropan-2-yl]carbamoyloxy]piperidine-1-carboxylate
CID 167524659
1'-(3-cyclopentylpropanoyl)spiro[2,5-dioxabicyclo[10.4.0]hexadeca-1(16),12,14-triene-7,4'-piperidine]-6-one
CID 110067180
3-(3,5-dihydro-2H-1,4-benzoxazepin-4-yl)-N'-hydroxy-3-oxopropanimidamide
CID 76988166
1-[18,39-di(dodecanoyl)-4,26,31-trioxa-1,12,15,18,39-pentazapentacyclo[13.13.13.05,10.020,25.032,37]hentetraconta-5,7,9,20,22,24,32,34,36-nonaen-12-yl]dodecan-1-one
CID 101051038
2-amino-1-(3,5-dihydro-2H-1,4-benzoxazepin-4-yl)pentan-1-one
CID 61219541
2-bromo-1-(3,5-dihydro-2H-1,4-benzoxazepin-4-yl)propan-1-one
CID 107904804
ethyl 3,5-dihydro-2H-1,4-benzoxazepine-4-carboxylate
CID 61068779

Frequently Asked Questions

What is the IUPAC name of 3-cyclohexyl-N-[(2S)-5-(3,5-dihydro-2H-1,4-benzoxazepin-4-yl)-1,5-dioxopentan-2-yl]propanamide?
The IUPAC name of 3-cyclohexyl-N-[(2S)-5-(3,5-dihydro-2H-1,4-benzoxazepin-4-yl)-1,5-dioxopentan-2-yl]propanamide (CID 166756401) is 3-cyclohexyl-N-[(2S)-5-(3,5-dihydro-2H-1,4-benzoxazepin-4-yl)-1,5-dioxopentan-2-yl]propanamide.
What is the SMILES notation for 3-cyclohexyl-N-[(2S)-5-(3,5-dihydro-2H-1,4-benzoxazepin-4-yl)-1,5-dioxopentan-2-yl]propanamide?
The canonical SMILES for 3-cyclohexyl-N-[(2S)-5-(3,5-dihydro-2H-1,4-benzoxazepin-4-yl)-1,5-dioxopentan-2-yl]propanamide is O=C[C@H](CCC(=O)N1CCOc2ccccc2C1)NC(=O)CCC1CCCCC1.
What is the InChIKey of 3-cyclohexyl-N-[(2S)-5-(3,5-dihydro-2H-1,4-benzoxazepin-4-yl)-1,5-dioxopentan-2-yl]propanamide?
The InChIKey is FWUDTRPJJLMDDJ-FQEVSTJZSA-N. The full InChI is InChI=1S/C23H32N2O4/c26-17-20(24-22(27)12-10-18-6-2-1-3-7-18)11-13-23(28)25-14-15-29-21-9-5-4-8-19(21)16-25/h4-5,8-9,17-18,20H,1-3,6-7,10-16H2,(H,24,27)/t20-/m0/s1.
What are the key properties of 3-cyclohexyl-N-[(2S)-5-(3,5-dihydro-2H-1,4-benzoxazepin-4-yl)-1,5-dioxopentan-2-yl]propanamide?
3-cyclohexyl-N-[(2S)-5-(3,5-dihydro-2H-1,4-benzoxazepin-4-yl)-1,5-dioxopentan-2-yl]propanamide has a molecular weight of 400.52 g/mol, XLogP of 3.23, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-cyclohexyl-N-[(2S)-5-(3,5-dihydro-2H-1,4-benzoxazepin-4-yl)-1,5-dioxopentan-2-yl]propanamide is sourced from PubChem (CID 166756401), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).