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

C25H27F3N2O4 — CID 144504435

IUPAC4-[[3-(pyrrolidin-1-ylmethyl)oxetan-3-yl]methyl]-7-[4-(trifluoromethoxy)phenyl]-2,3-dihydro-1,4-benzoxazepin-5-one
SMILESO=C1c2cc(-c3ccc(OC(F)(F)F)cc3)ccc2OCCN1CC1(CN2CCCC2)COC1
InChIInChI=1S/C25H27F3N2O4/c26-25(27,28)34-20-6-3-18(4-7-20)19-5-8-22-21(13-19)23(31)30(11-12-33-22)15-24(16-32-17-24)14-29-9-1-2-10-29/h3-8,13H,1-2,9-12,14-17H2
InChIKeyHSZYURPZGKOERX-UHFFFAOYSA-N
MW476.50 g/mol
LogP4.20
Rot. Bonds6

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

4-[[3-(pyrrolidin-1-ylmethyl)oxetan-3-yl]methyl]-7-[4-(trifluoromethoxy)phenyl]-2,3-dihydro-1,4-benzoxazepin-5-one (PubChem CID 144504435) has the molecular formula C25H27F3N2O4 and a molecular weight of 476.50 g/mol. Its IUPAC name is 4-[[3-(pyrrolidin-1-ylmethyl)oxetan-3-yl]methyl]-7-[4-(trifluoromethoxy)phenyl]-2,3-dihydro-1,4-benzoxazepin-5-one.

Molecular Properties

Compound Name4-[[3-(pyrrolidin-1-ylmethyl)oxetan-3-yl]methyl]-7-[4-(trifluoromethoxy)phenyl]-2,3-dihydro-1,4-benzoxazepin-5-one
PubChem CID144504435
Molecular FormulaC25H27F3N2O4
Molecular Weight476.50 g/mol
Exact Mass476.19
IUPAC Name4-[[3-(pyrrolidin-1-ylmethyl)oxetan-3-yl]methyl]-7-[4-(trifluoromethoxy)phenyl]-2,3-dihydro-1,4-benzoxazepin-5-one
SMILESO=C1c2cc(-c3ccc(OC(F)(F)F)cc3)ccc2OCCN1CC1(CN2CCCC2)COC1
InChIInChI=1S/C25H27F3N2O4/c26-25(27,28)34-20-6-3-18(4-7-20)19-5-8-22-21(13-19)23(31)30(11-12-33-22)15-24(16-32-17-24)14-29-9-1-2-10-29/h3-8,13H,1-2,9-12,14-17H2
InChIKeyHSZYURPZGKOERX-UHFFFAOYSA-N
XLogP4.20
TPSA51.24 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500476.50
LogP ≤ 54.20
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 4-[[3-(pyrrolidin-1-ylmethyl)oxetan-3-yl]methyl]-7-[4-(trifluoromethoxy)phenyl]-2,3-dihydro-1,4-benzoxazepin-5-one?
The IUPAC name of 4-[[3-(pyrrolidin-1-ylmethyl)oxetan-3-yl]methyl]-7-[4-(trifluoromethoxy)phenyl]-2,3-dihydro-1,4-benzoxazepin-5-one (CID 144504435) is 4-[[3-(pyrrolidin-1-ylmethyl)oxetan-3-yl]methyl]-7-[4-(trifluoromethoxy)phenyl]-2,3-dihydro-1,4-benzoxazepin-5-one.
What is the SMILES notation for 4-[[3-(pyrrolidin-1-ylmethyl)oxetan-3-yl]methyl]-7-[4-(trifluoromethoxy)phenyl]-2,3-dihydro-1,4-benzoxazepin-5-one?
The canonical SMILES for 4-[[3-(pyrrolidin-1-ylmethyl)oxetan-3-yl]methyl]-7-[4-(trifluoromethoxy)phenyl]-2,3-dihydro-1,4-benzoxazepin-5-one is O=C1c2cc(-c3ccc(OC(F)(F)F)cc3)ccc2OCCN1CC1(CN2CCCC2)COC1.
What is the InChIKey of 4-[[3-(pyrrolidin-1-ylmethyl)oxetan-3-yl]methyl]-7-[4-(trifluoromethoxy)phenyl]-2,3-dihydro-1,4-benzoxazepin-5-one?
The InChIKey is HSZYURPZGKOERX-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H27F3N2O4/c26-25(27,28)34-20-6-3-18(4-7-20)19-5-8-22-21(13-19)23(31)30(11-12-33-22)15-24(16-32-17-24)14-29-9-1-2-10-29/h3-8,13H,1-2,9-12,14-17H2.
What are the key properties of 4-[[3-(pyrrolidin-1-ylmethyl)oxetan-3-yl]methyl]-7-[4-(trifluoromethoxy)phenyl]-2,3-dihydro-1,4-benzoxazepin-5-one?
4-[[3-(pyrrolidin-1-ylmethyl)oxetan-3-yl]methyl]-7-[4-(trifluoromethoxy)phenyl]-2,3-dihydro-1,4-benzoxazepin-5-one has a molecular weight of 476.50 g/mol, XLogP of 4.20, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[3-(pyrrolidin-1-ylmethyl)oxetan-3-yl]methyl]-7-[4-(trifluoromethoxy)phenyl]-2,3-dihydro-1,4-benzoxazepin-5-one is sourced from PubChem (CID 144504435), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).