4-(cyclopropylmethyl)-7-[4-(trifluoromethoxy)phenyl]-2,3-dihydro-1,4-benzoxazepin-5-one

C20H18F3NO3 — CID 71183418

IUPAC4-(cyclopropylmethyl)-7-[4-(trifluoromethoxy)phenyl]-2,3-dihydro-1,4-benzoxazepin-5-one
SMILESO=C1c2cc(-c3ccc(OC(F)(F)F)cc3)ccc2OCCN1CC1CC1
InChIInChI=1S/C20H18F3NO3/c21-20(22,23)27-16-6-3-14(4-7-16)15-5-8-18-17(11-15)19(25)24(9-10-26-18)12-13-1-2-13/h3-8,11,13H,1-2,9-10,12H2
InChIKeyQVTMCSWKUREICY-UHFFFAOYSA-N
MW377.36 g/mol
LogP4.50
Rot. Bonds4

About 4-(cyclopropylmethyl)-7-[4-(trifluoromethoxy)phenyl]-2,3-dihydro-1,4-benzoxazepin-5-one

4-(cyclopropylmethyl)-7-[4-(trifluoromethoxy)phenyl]-2,3-dihydro-1,4-benzoxazepin-5-one (PubChem CID 71183418) has the molecular formula C20H18F3NO3 and a molecular weight of 377.36 g/mol. Its IUPAC name is 4-(cyclopropylmethyl)-7-[4-(trifluoromethoxy)phenyl]-2,3-dihydro-1,4-benzoxazepin-5-one.

Molecular Properties

Compound Name4-(cyclopropylmethyl)-7-[4-(trifluoromethoxy)phenyl]-2,3-dihydro-1,4-benzoxazepin-5-one
PubChem CID71183418
Molecular FormulaC20H18F3NO3
Molecular Weight377.36 g/mol
Exact Mass377.12
IUPAC Name4-(cyclopropylmethyl)-7-[4-(trifluoromethoxy)phenyl]-2,3-dihydro-1,4-benzoxazepin-5-one
SMILESO=C1c2cc(-c3ccc(OC(F)(F)F)cc3)ccc2OCCN1CC1CC1
InChIInChI=1S/C20H18F3NO3/c21-20(22,23)27-16-6-3-14(4-7-16)15-5-8-18-17(11-15)19(25)24(9-10-26-18)12-13-1-2-13/h3-8,11,13H,1-2,9-10,12H2
InChIKeyQVTMCSWKUREICY-UHFFFAOYSA-N
XLogP4.50
TPSA38.77 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500377.36
LogP ≤ 54.50
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 4-(cyclopropylmethyl)-7-[4-(trifluoromethoxy)phenyl]-2,3-dihydro-1,4-benzoxazepin-5-one?
The IUPAC name of 4-(cyclopropylmethyl)-7-[4-(trifluoromethoxy)phenyl]-2,3-dihydro-1,4-benzoxazepin-5-one (CID 71183418) is 4-(cyclopropylmethyl)-7-[4-(trifluoromethoxy)phenyl]-2,3-dihydro-1,4-benzoxazepin-5-one.
What is the SMILES notation for 4-(cyclopropylmethyl)-7-[4-(trifluoromethoxy)phenyl]-2,3-dihydro-1,4-benzoxazepin-5-one?
The canonical SMILES for 4-(cyclopropylmethyl)-7-[4-(trifluoromethoxy)phenyl]-2,3-dihydro-1,4-benzoxazepin-5-one is O=C1c2cc(-c3ccc(OC(F)(F)F)cc3)ccc2OCCN1CC1CC1.
What is the InChIKey of 4-(cyclopropylmethyl)-7-[4-(trifluoromethoxy)phenyl]-2,3-dihydro-1,4-benzoxazepin-5-one?
The InChIKey is QVTMCSWKUREICY-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H18F3NO3/c21-20(22,23)27-16-6-3-14(4-7-16)15-5-8-18-17(11-15)19(25)24(9-10-26-18)12-13-1-2-13/h3-8,11,13H,1-2,9-10,12H2.
What are the key properties of 4-(cyclopropylmethyl)-7-[4-(trifluoromethoxy)phenyl]-2,3-dihydro-1,4-benzoxazepin-5-one?
4-(cyclopropylmethyl)-7-[4-(trifluoromethoxy)phenyl]-2,3-dihydro-1,4-benzoxazepin-5-one has a molecular weight of 377.36 g/mol, XLogP of 4.50, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(cyclopropylmethyl)-7-[4-(trifluoromethoxy)phenyl]-2,3-dihydro-1,4-benzoxazepin-5-one is sourced from PubChem (CID 71183418), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).