(1S)-N-[2-(7-chloro-3-oxo-5H-1,4-benzoxazepin-4-yl)ethyl]cyclohex-3-ene-1-carboxamide

C18H21ClN2O3 — CID 100748403

IUPAC(1S)-N-[2-(7-chloro-3-oxo-5H-1,4-benzoxazepin-4-yl)ethyl]cyclohex-3-ene-1-carboxamide
SMILESO=C(NCCN1Cc2cc(Cl)ccc2OCC1=O)[C@@H]1CC=CCC1
InChIInChI=1S/C18H21ClN2O3/c19-15-6-7-16-14(10-15)11-21(17(22)12-24-16)9-8-20-18(23)13-4-2-1-3-5-13/h1-2,6-7,10,13H,3-5,8-9,11-12H2,(H,20,23)/t13-/m1/s1
InChIKeyHMHMUUUEAKMUSV-CYBMUJFWSA-N
MW348.83 g/mol
LogP2.53
Rot. Bonds4

About (1S)-N-[2-(7-chloro-3-oxo-5H-1,4-benzoxazepin-4-yl)ethyl]cyclohex-3-ene-1-carboxamide

(1S)-N-[2-(7-chloro-3-oxo-5H-1,4-benzoxazepin-4-yl)ethyl]cyclohex-3-ene-1-carboxamide (PubChem CID 100748403) has the molecular formula C18H21ClN2O3 and a molecular weight of 348.83 g/mol. Its IUPAC name is (1S)-N-[2-(7-chloro-3-oxo-5H-1,4-benzoxazepin-4-yl)ethyl]cyclohex-3-ene-1-carboxamide.

Molecular Properties

Compound Name(1S)-N-[2-(7-chloro-3-oxo-5H-1,4-benzoxazepin-4-yl)ethyl]cyclohex-3-ene-1-carboxamide
PubChem CID100748403
Molecular FormulaC18H21ClN2O3
Molecular Weight348.83 g/mol
Exact Mass348.12
IUPAC Name(1S)-N-[2-(7-chloro-3-oxo-5H-1,4-benzoxazepin-4-yl)ethyl]cyclohex-3-ene-1-carboxamide
SMILESO=C(NCCN1Cc2cc(Cl)ccc2OCC1=O)[C@@H]1CC=CCC1
InChIInChI=1S/C18H21ClN2O3/c19-15-6-7-16-14(10-15)11-21(17(22)12-24-16)9-8-20-18(23)13-4-2-1-3-5-13/h1-2,6-7,10,13H,3-5,8-9,11-12H2,(H,20,23)/t13-/m1/s1
InChIKeyHMHMUUUEAKMUSV-CYBMUJFWSA-N
XLogP2.53
TPSA58.64 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500348.83
LogP ≤ 52.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Launch Full Analysis

Related Compounds

tert-butyl N-[2-(7-chloro-3-oxo-5H-1,4-benzoxazepin-4-yl)ethyl]carbamate
CID 119106364
N-[2-(7-chloro-3-oxo-5H-1,4-benzoxazepin-4-yl)ethyl]-2,3,4-trifluorobenzamide
CID 91632332
N-[2-(7-chloro-3-oxo-5H-1,4-benzoxazepin-4-yl)ethyl]-2-(1H-indol-3-yl)acetamide
CID 91632335
N-[2-[(5Z)-5-[(2,4-dichlorophenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]ethyl]cyclohex-3-ene-1-carboxamide
CID 24536804
(1S)-N-[2-(2,4-dioxo-1,3-thiazolidin-3-yl)ethyl]cyclohex-3-ene-1-carboxamide
CID 51984111
tert-butyl (2R)-2-[2-(7-fluoro-3-oxo-5H-1,4-benzoxazepin-4-yl)ethylcarbamoyl]pyrrolidine-1-carboxylate
CID 129417056
7-chloro-4-(furan-2-ylmethyl)-5H-1,4-benzoxazepin-3-one
CID 53152570
5-cyclopropyl-N-[2-(3-oxo-5H-1,4-benzoxazepin-4-yl)ethyl]-1H-pyrazole-3-carboxamide
CID 91632313
(1R)-N-[(3S)-3-(3-chlorophenyl)-3-hydroxypropyl]cyclohex-3-ene-1-carboxamide
CID 100696828
(1R)-N-[2-(5-cyclopropyl-3-pyridin-2-ylpyrazol-1-yl)ethyl]cyclohex-3-ene-1-carboxamide
CID 97427522
2-(2-fluorophenyl)-N-[2-(3-oxo-5H-1,4-benzoxazepin-4-yl)ethyl]acetamide
CID 91632314
N-[2-(cyclohex-3-ene-1-carbonylamino)ethyl]-2,6-difluorobenzamide
CID 56789006

Frequently Asked Questions

What is the IUPAC name of (1S)-N-[2-(7-chloro-3-oxo-5H-1,4-benzoxazepin-4-yl)ethyl]cyclohex-3-ene-1-carboxamide?
The IUPAC name of (1S)-N-[2-(7-chloro-3-oxo-5H-1,4-benzoxazepin-4-yl)ethyl]cyclohex-3-ene-1-carboxamide (CID 100748403) is (1S)-N-[2-(7-chloro-3-oxo-5H-1,4-benzoxazepin-4-yl)ethyl]cyclohex-3-ene-1-carboxamide.
What is the SMILES notation for (1S)-N-[2-(7-chloro-3-oxo-5H-1,4-benzoxazepin-4-yl)ethyl]cyclohex-3-ene-1-carboxamide?
The canonical SMILES for (1S)-N-[2-(7-chloro-3-oxo-5H-1,4-benzoxazepin-4-yl)ethyl]cyclohex-3-ene-1-carboxamide is O=C(NCCN1Cc2cc(Cl)ccc2OCC1=O)[C@@H]1CC=CCC1.
What is the InChIKey of (1S)-N-[2-(7-chloro-3-oxo-5H-1,4-benzoxazepin-4-yl)ethyl]cyclohex-3-ene-1-carboxamide?
The InChIKey is HMHMUUUEAKMUSV-CYBMUJFWSA-N. The full InChI is InChI=1S/C18H21ClN2O3/c19-15-6-7-16-14(10-15)11-21(17(22)12-24-16)9-8-20-18(23)13-4-2-1-3-5-13/h1-2,6-7,10,13H,3-5,8-9,11-12H2,(H,20,23)/t13-/m1/s1.
What are the key properties of (1S)-N-[2-(7-chloro-3-oxo-5H-1,4-benzoxazepin-4-yl)ethyl]cyclohex-3-ene-1-carboxamide?
(1S)-N-[2-(7-chloro-3-oxo-5H-1,4-benzoxazepin-4-yl)ethyl]cyclohex-3-ene-1-carboxamide has a molecular weight of 348.83 g/mol, XLogP of 2.53, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1S)-N-[2-(7-chloro-3-oxo-5H-1,4-benzoxazepin-4-yl)ethyl]cyclohex-3-ene-1-carboxamide is sourced from PubChem (CID 100748403), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).