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

C24H17F3N4O4 — CID 71183275

IUPAC4-[(5-pyrimidin-2-yl-1,2-oxazol-3-yl)methyl]-7-[4-(trifluoromethoxy)phenyl]-2,3-dihydro-1,4-benzoxazepin-5-one
SMILESO=C1c2cc(-c3ccc(OC(F)(F)F)cc3)ccc2OCCN1Cc1cc(-c2ncccn2)on1
InChIInChI=1S/C24H17F3N4O4/c25-24(26,27)34-18-5-2-15(3-6-18)16-4-7-20-19(12-16)23(32)31(10-11-33-20)14-17-13-21(35-30-17)22-28-8-1-9-29-22/h1-9,12-13H,10-11,14H2
InChIKeyGVCNTSGNCKTMPW-UHFFFAOYSA-N
MW482.42 g/mol
LogP4.73
Rot. Bonds5

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

4-[(5-pyrimidin-2-yl-1,2-oxazol-3-yl)methyl]-7-[4-(trifluoromethoxy)phenyl]-2,3-dihydro-1,4-benzoxazepin-5-one (PubChem CID 71183275) has the molecular formula C24H17F3N4O4 and a molecular weight of 482.42 g/mol. Its IUPAC name is 4-[(5-pyrimidin-2-yl-1,2-oxazol-3-yl)methyl]-7-[4-(trifluoromethoxy)phenyl]-2,3-dihydro-1,4-benzoxazepin-5-one.

Molecular Properties

Compound Name4-[(5-pyrimidin-2-yl-1,2-oxazol-3-yl)methyl]-7-[4-(trifluoromethoxy)phenyl]-2,3-dihydro-1,4-benzoxazepin-5-one
PubChem CID71183275
Molecular FormulaC24H17F3N4O4
Molecular Weight482.42 g/mol
Exact Mass482.12
IUPAC Name4-[(5-pyrimidin-2-yl-1,2-oxazol-3-yl)methyl]-7-[4-(trifluoromethoxy)phenyl]-2,3-dihydro-1,4-benzoxazepin-5-one
SMILESO=C1c2cc(-c3ccc(OC(F)(F)F)cc3)ccc2OCCN1Cc1cc(-c2ncccn2)on1
InChIInChI=1S/C24H17F3N4O4/c25-24(26,27)34-18-5-2-15(3-6-18)16-4-7-20-19(12-16)23(32)31(10-11-33-20)14-17-13-21(35-30-17)22-28-8-1-9-29-22/h1-9,12-13H,10-11,14H2
InChIKeyGVCNTSGNCKTMPW-UHFFFAOYSA-N
XLogP4.73
TPSA90.58 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500482.42
LogP ≤ 54.73
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 4-[(5-pyrimidin-2-yl-1,2-oxazol-3-yl)methyl]-7-[4-(trifluoromethoxy)phenyl]-2,3-dihydro-1,4-benzoxazepin-5-one?
The IUPAC name of 4-[(5-pyrimidin-2-yl-1,2-oxazol-3-yl)methyl]-7-[4-(trifluoromethoxy)phenyl]-2,3-dihydro-1,4-benzoxazepin-5-one (CID 71183275) is 4-[(5-pyrimidin-2-yl-1,2-oxazol-3-yl)methyl]-7-[4-(trifluoromethoxy)phenyl]-2,3-dihydro-1,4-benzoxazepin-5-one.
What is the SMILES notation for 4-[(5-pyrimidin-2-yl-1,2-oxazol-3-yl)methyl]-7-[4-(trifluoromethoxy)phenyl]-2,3-dihydro-1,4-benzoxazepin-5-one?
The canonical SMILES for 4-[(5-pyrimidin-2-yl-1,2-oxazol-3-yl)methyl]-7-[4-(trifluoromethoxy)phenyl]-2,3-dihydro-1,4-benzoxazepin-5-one is O=C1c2cc(-c3ccc(OC(F)(F)F)cc3)ccc2OCCN1Cc1cc(-c2ncccn2)on1.
What is the InChIKey of 4-[(5-pyrimidin-2-yl-1,2-oxazol-3-yl)methyl]-7-[4-(trifluoromethoxy)phenyl]-2,3-dihydro-1,4-benzoxazepin-5-one?
The InChIKey is GVCNTSGNCKTMPW-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H17F3N4O4/c25-24(26,27)34-18-5-2-15(3-6-18)16-4-7-20-19(12-16)23(32)31(10-11-33-20)14-17-13-21(35-30-17)22-28-8-1-9-29-22/h1-9,12-13H,10-11,14H2.
What are the key properties of 4-[(5-pyrimidin-2-yl-1,2-oxazol-3-yl)methyl]-7-[4-(trifluoromethoxy)phenyl]-2,3-dihydro-1,4-benzoxazepin-5-one?
4-[(5-pyrimidin-2-yl-1,2-oxazol-3-yl)methyl]-7-[4-(trifluoromethoxy)phenyl]-2,3-dihydro-1,4-benzoxazepin-5-one has a molecular weight of 482.42 g/mol, XLogP of 4.73, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(5-pyrimidin-2-yl-1,2-oxazol-3-yl)methyl]-7-[4-(trifluoromethoxy)phenyl]-2,3-dihydro-1,4-benzoxazepin-5-one is sourced from PubChem (CID 71183275), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).