(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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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).