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

C22H18F3N3O3 — CID 153122838

IUPAC4-(pyrimidin-2-ylmethyl)-7-[[4-(trifluoromethoxy)phenyl]methyl]-2,3-dihydro-1,4-benzoxazepin-5-one
SMILESO=C1c2cc(Cc3ccc(OC(F)(F)F)cc3)ccc2OCCN1Cc1ncccn1
InChIInChI=1S/C22H18F3N3O3/c23-22(24,25)31-17-5-2-15(3-6-17)12-16-4-7-19-18(13-16)21(29)28(10-11-30-19)14-20-26-8-1-9-27-20/h1-9,13H,10-12,14H2
InChIKeyVVFCUCRECODALN-UHFFFAOYSA-N
MW429.40 g/mol
LogP4.00
Rot. Bonds5

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

4-(pyrimidin-2-ylmethyl)-7-[[4-(trifluoromethoxy)phenyl]methyl]-2,3-dihydro-1,4-benzoxazepin-5-one (PubChem CID 153122838) has the molecular formula C22H18F3N3O3 and a molecular weight of 429.40 g/mol. Its IUPAC name is 4-(pyrimidin-2-ylmethyl)-7-[[4-(trifluoromethoxy)phenyl]methyl]-2,3-dihydro-1,4-benzoxazepin-5-one.

Molecular Properties

Compound Name4-(pyrimidin-2-ylmethyl)-7-[[4-(trifluoromethoxy)phenyl]methyl]-2,3-dihydro-1,4-benzoxazepin-5-one
PubChem CID153122838
Molecular FormulaC22H18F3N3O3
Molecular Weight429.40 g/mol
Exact Mass429.13
IUPAC Name4-(pyrimidin-2-ylmethyl)-7-[[4-(trifluoromethoxy)phenyl]methyl]-2,3-dihydro-1,4-benzoxazepin-5-one
SMILESO=C1c2cc(Cc3ccc(OC(F)(F)F)cc3)ccc2OCCN1Cc1ncccn1
InChIInChI=1S/C22H18F3N3O3/c23-22(24,25)31-17-5-2-15(3-6-17)12-16-4-7-19-18(13-16)21(29)28(10-11-30-19)14-20-26-8-1-9-27-20/h1-9,13H,10-12,14H2
InChIKeyVVFCUCRECODALN-UHFFFAOYSA-N
XLogP4.00
TPSA64.55 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500429.40
LogP ≤ 54.00
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 4-(pyrimidin-2-ylmethyl)-7-[[4-(trifluoromethoxy)phenyl]methyl]-2,3-dihydro-1,4-benzoxazepin-5-one?
The IUPAC name of 4-(pyrimidin-2-ylmethyl)-7-[[4-(trifluoromethoxy)phenyl]methyl]-2,3-dihydro-1,4-benzoxazepin-5-one (CID 153122838) is 4-(pyrimidin-2-ylmethyl)-7-[[4-(trifluoromethoxy)phenyl]methyl]-2,3-dihydro-1,4-benzoxazepin-5-one.
What is the SMILES notation for 4-(pyrimidin-2-ylmethyl)-7-[[4-(trifluoromethoxy)phenyl]methyl]-2,3-dihydro-1,4-benzoxazepin-5-one?
The canonical SMILES for 4-(pyrimidin-2-ylmethyl)-7-[[4-(trifluoromethoxy)phenyl]methyl]-2,3-dihydro-1,4-benzoxazepin-5-one is O=C1c2cc(Cc3ccc(OC(F)(F)F)cc3)ccc2OCCN1Cc1ncccn1.
What is the InChIKey of 4-(pyrimidin-2-ylmethyl)-7-[[4-(trifluoromethoxy)phenyl]methyl]-2,3-dihydro-1,4-benzoxazepin-5-one?
The InChIKey is VVFCUCRECODALN-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H18F3N3O3/c23-22(24,25)31-17-5-2-15(3-6-17)12-16-4-7-19-18(13-16)21(29)28(10-11-30-19)14-20-26-8-1-9-27-20/h1-9,13H,10-12,14H2.
What are the key properties of 4-(pyrimidin-2-ylmethyl)-7-[[4-(trifluoromethoxy)phenyl]methyl]-2,3-dihydro-1,4-benzoxazepin-5-one?
4-(pyrimidin-2-ylmethyl)-7-[[4-(trifluoromethoxy)phenyl]methyl]-2,3-dihydro-1,4-benzoxazepin-5-one has a molecular weight of 429.40 g/mol, XLogP of 4.00, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(pyrimidin-2-ylmethyl)-7-[[4-(trifluoromethoxy)phenyl]methyl]-2,3-dihydro-1,4-benzoxazepin-5-one is sourced from PubChem (CID 153122838), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).