N-[2-(7-chloro-3-oxo-5H-1,4-benzoxazepin-4-yl)ethyl]-2,3,4-trifluorobenzamide

C18H14ClF3N2O3 — CID 91632332

IUPACN-[2-(7-chloro-3-oxo-5H-1,4-benzoxazepin-4-yl)ethyl]-2,3,4-trifluorobenzamide
SMILESO=C(NCCN1Cc2cc(Cl)ccc2OCC1=O)c1ccc(F)c(F)c1F
InChIInChI=1S/C18H14ClF3N2O3/c19-11-1-4-14-10(7-11)8-24(15(25)9-27-14)6-5-23-18(26)12-2-3-13(20)17(22)16(12)21/h1-4,7H,5-6,8-9H2,(H,23,26)
InChIKeyRILQCPVFMRHMKK-UHFFFAOYSA-N
MW398.77 g/mol
LogP2.91
Rot. Bonds4

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

N-[2-(7-chloro-3-oxo-5H-1,4-benzoxazepin-4-yl)ethyl]-2,3,4-trifluorobenzamide (PubChem CID 91632332) has the molecular formula C18H14ClF3N2O3 and a molecular weight of 398.77 g/mol. Its IUPAC name is N-[2-(7-chloro-3-oxo-5H-1,4-benzoxazepin-4-yl)ethyl]-2,3,4-trifluorobenzamide.

Molecular Properties

Compound NameN-[2-(7-chloro-3-oxo-5H-1,4-benzoxazepin-4-yl)ethyl]-2,3,4-trifluorobenzamide
PubChem CID91632332
Molecular FormulaC18H14ClF3N2O3
Molecular Weight398.77 g/mol
Exact Mass398.06
IUPAC NameN-[2-(7-chloro-3-oxo-5H-1,4-benzoxazepin-4-yl)ethyl]-2,3,4-trifluorobenzamide
SMILESO=C(NCCN1Cc2cc(Cl)ccc2OCC1=O)c1ccc(F)c(F)c1F
InChIInChI=1S/C18H14ClF3N2O3/c19-11-1-4-14-10(7-11)8-24(15(25)9-27-14)6-5-23-18(26)12-2-3-13(20)17(22)16(12)21/h1-4,7H,5-6,8-9H2,(H,23,26)
InChIKeyRILQCPVFMRHMKK-UHFFFAOYSA-N
XLogP2.91
TPSA58.64 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.77
LogP ≤ 52.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}

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Related Compounds

tert-butyl N-[2-(7-chloro-3-oxo-5H-1,4-benzoxazepin-4-yl)ethyl]carbamate
CID 119106364
(1S)-N-[2-(7-chloro-3-oxo-5H-1,4-benzoxazepin-4-yl)ethyl]cyclohex-3-ene-1-carboxamide
CID 100748403
N-[2-(7-chloro-3-oxo-5H-1,4-benzoxazepin-4-yl)ethyl]-2-(1H-indol-3-yl)acetamide
CID 91632335
2-(2-fluorophenyl)-N-[2-(3-oxo-5H-1,4-benzoxazepin-4-yl)ethyl]acetamide
CID 91632314
2,3,4-trifluoro-N-[2-(2-oxo-3H-indol-1-yl)ethyl]benzamide
CID 110730048
7-chloro-4-(furan-2-ylmethyl)-5H-1,4-benzoxazepin-3-one
CID 53152570
N-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]-2,3,4-trifluorobenzamide
CID 110787485
N-[2-(3-oxo-5H-1,4-benzoxazepin-4-yl)ethyl]isoquinoline-1-carboxamide
CID 91632318
2-chloro-N-[2-(2,4-dioxo-1,3-oxazolidin-3-yl)ethyl]-4-fluorobenzamide
CID 119105390
6-methoxy-N-[2-(3-oxo-5H-1,4-benzoxazepin-4-yl)ethyl]pyrimidine-4-carboxamide
CID 136565808
5-cyclopropyl-N-[2-(3-oxo-5H-1,4-benzoxazepin-4-yl)ethyl]-1H-pyrazole-3-carboxamide
CID 91632313
N-(4-chlorobutyl)-2,3,4-trifluorobenzamide
CID 106845363

Frequently Asked Questions

What is the IUPAC name of N-[2-(7-chloro-3-oxo-5H-1,4-benzoxazepin-4-yl)ethyl]-2,3,4-trifluorobenzamide?
The IUPAC name of N-[2-(7-chloro-3-oxo-5H-1,4-benzoxazepin-4-yl)ethyl]-2,3,4-trifluorobenzamide (CID 91632332) is N-[2-(7-chloro-3-oxo-5H-1,4-benzoxazepin-4-yl)ethyl]-2,3,4-trifluorobenzamide.
What is the SMILES notation for N-[2-(7-chloro-3-oxo-5H-1,4-benzoxazepin-4-yl)ethyl]-2,3,4-trifluorobenzamide?
The canonical SMILES for N-[2-(7-chloro-3-oxo-5H-1,4-benzoxazepin-4-yl)ethyl]-2,3,4-trifluorobenzamide is O=C(NCCN1Cc2cc(Cl)ccc2OCC1=O)c1ccc(F)c(F)c1F.
What is the InChIKey of N-[2-(7-chloro-3-oxo-5H-1,4-benzoxazepin-4-yl)ethyl]-2,3,4-trifluorobenzamide?
The InChIKey is RILQCPVFMRHMKK-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H14ClF3N2O3/c19-11-1-4-14-10(7-11)8-24(15(25)9-27-14)6-5-23-18(26)12-2-3-13(20)17(22)16(12)21/h1-4,7H,5-6,8-9H2,(H,23,26).
What are the key properties of N-[2-(7-chloro-3-oxo-5H-1,4-benzoxazepin-4-yl)ethyl]-2,3,4-trifluorobenzamide?
N-[2-(7-chloro-3-oxo-5H-1,4-benzoxazepin-4-yl)ethyl]-2,3,4-trifluorobenzamide has a molecular weight of 398.77 g/mol, XLogP of 2.91, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(7-chloro-3-oxo-5H-1,4-benzoxazepin-4-yl)ethyl]-2,3,4-trifluorobenzamide is sourced from PubChem (CID 91632332), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).