(3S,5S)-7-chloro-5-[2-(furan-2-yl)ethynyl]-3-methyl-5-(trifluoromethyl)-1H-4,1-benzoxazepin-2-one

C17H11ClF3NO3 — CID 56982471

IUPAC(3S,5S)-7-chloro-5-[2-(furan-2-yl)ethynyl]-3-methyl-5-(trifluoromethyl)-1H-4,1-benzoxazepin-2-one
SMILESC[C@@H]1O[C@](C#Cc2ccco2)(C(F)(F)F)c2cc(Cl)ccc2NC1=O
InChIInChI=1S/C17H11ClF3NO3/c1-10-15(23)22-14-5-4-11(18)9-13(14)16(25-10,17(19,20)21)7-6-12-3-2-8-24-12/h2-5,8-10H,1H3,(H,22,23)/t10-,16-/m0/s1
InChIKeyYIACIHJSDCNXAN-QFYYESIMSA-N
MW369.73 g/mol
LogP4.10
Rot. Bonds

About (3S,5S)-7-chloro-5-[2-(furan-2-yl)ethynyl]-3-methyl-5-(trifluoromethyl)-1H-4,1-benzoxazepin-2-one

(3S,5S)-7-chloro-5-[2-(furan-2-yl)ethynyl]-3-methyl-5-(trifluoromethyl)-1H-4,1-benzoxazepin-2-one (PubChem CID 56982471) has the molecular formula C17H11ClF3NO3 and a molecular weight of 369.73 g/mol. Its IUPAC name is (3S,5S)-7-chloro-5-[2-(furan-2-yl)ethynyl]-3-methyl-5-(trifluoromethyl)-1H-4,1-benzoxazepin-2-one.

Molecular Properties

Compound Name(3S,5S)-7-chloro-5-[2-(furan-2-yl)ethynyl]-3-methyl-5-(trifluoromethyl)-1H-4,1-benzoxazepin-2-one
PubChem CID56982471
Molecular FormulaC17H11ClF3NO3
Molecular Weight369.73 g/mol
Exact Mass369.04
IUPAC Name(3S,5S)-7-chloro-5-[2-(furan-2-yl)ethynyl]-3-methyl-5-(trifluoromethyl)-1H-4,1-benzoxazepin-2-one
SMILESC[C@@H]1O[C@](C#Cc2ccco2)(C(F)(F)F)c2cc(Cl)ccc2NC1=O
InChIInChI=1S/C17H11ClF3NO3/c1-10-15(23)22-14-5-4-11(18)9-13(14)16(25-10,17(19,20)21)7-6-12-3-2-8-24-12/h2-5,8-10H,1H3,(H,22,23)/t10-,16-/m0/s1
InChIKeyYIACIHJSDCNXAN-QFYYESIMSA-N
XLogP4.10
TPSA51.47 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500369.73
LogP ≤ 54.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (3S,5S)-7-chloro-5-[2-(furan-2-yl)ethynyl]-3-methyl-5-(trifluoromethyl)-1H-4,1-benzoxazepin-2-one?
The IUPAC name of (3S,5S)-7-chloro-5-[2-(furan-2-yl)ethynyl]-3-methyl-5-(trifluoromethyl)-1H-4,1-benzoxazepin-2-one (CID 56982471) is (3S,5S)-7-chloro-5-[2-(furan-2-yl)ethynyl]-3-methyl-5-(trifluoromethyl)-1H-4,1-benzoxazepin-2-one.
What is the SMILES notation for (3S,5S)-7-chloro-5-[2-(furan-2-yl)ethynyl]-3-methyl-5-(trifluoromethyl)-1H-4,1-benzoxazepin-2-one?
The canonical SMILES for (3S,5S)-7-chloro-5-[2-(furan-2-yl)ethynyl]-3-methyl-5-(trifluoromethyl)-1H-4,1-benzoxazepin-2-one is C[C@@H]1O[C@](C#Cc2ccco2)(C(F)(F)F)c2cc(Cl)ccc2NC1=O.
What is the InChIKey of (3S,5S)-7-chloro-5-[2-(furan-2-yl)ethynyl]-3-methyl-5-(trifluoromethyl)-1H-4,1-benzoxazepin-2-one?
The InChIKey is YIACIHJSDCNXAN-QFYYESIMSA-N. The full InChI is InChI=1S/C17H11ClF3NO3/c1-10-15(23)22-14-5-4-11(18)9-13(14)16(25-10,17(19,20)21)7-6-12-3-2-8-24-12/h2-5,8-10H,1H3,(H,22,23)/t10-,16-/m0/s1.
What are the key properties of (3S,5S)-7-chloro-5-[2-(furan-2-yl)ethynyl]-3-methyl-5-(trifluoromethyl)-1H-4,1-benzoxazepin-2-one?
(3S,5S)-7-chloro-5-[2-(furan-2-yl)ethynyl]-3-methyl-5-(trifluoromethyl)-1H-4,1-benzoxazepin-2-one has a molecular weight of 369.73 g/mol, XLogP of 4.10, 0 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,5S)-7-chloro-5-[2-(furan-2-yl)ethynyl]-3-methyl-5-(trifluoromethyl)-1H-4,1-benzoxazepin-2-one is sourced from PubChem (CID 56982471), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).