(6R)-6-hydroxy-1-(pyridin-3-ylmethyl)-4-[[4-(trifluoromethoxy)phenyl]methyl]-1,4-diazepan-2-one

C19H20F3N3O3 — CID 26138380

IUPAC(6R)-6-hydroxy-1-(pyridin-3-ylmethyl)-4-[[4-(trifluoromethoxy)phenyl]methyl]-1,4-diazepan-2-one
SMILESO=C1CN(Cc2ccc(OC(F)(F)F)cc2)C[C@@H](O)CN1Cc1cccnc1
InChIInChI=1S/C19H20F3N3O3/c20-19(21,22)28-17-5-3-14(4-6-17)9-24-11-16(26)12-25(18(27)13-24)10-15-2-1-7-23-8-15/h1-8,16,26H,9-13H2/t16-/m1/s1
InChIKeyHREGIFZXSUOGSN-MRXNPFEDSA-N
MW395.38 g/mol
LogP2.19
Rot. Bonds5

About (6R)-6-hydroxy-1-(pyridin-3-ylmethyl)-4-[[4-(trifluoromethoxy)phenyl]methyl]-1,4-diazepan-2-one

(6R)-6-hydroxy-1-(pyridin-3-ylmethyl)-4-[[4-(trifluoromethoxy)phenyl]methyl]-1,4-diazepan-2-one (PubChem CID 26138380) has the molecular formula C19H20F3N3O3 and a molecular weight of 395.38 g/mol. Its IUPAC name is (6R)-6-hydroxy-1-(pyridin-3-ylmethyl)-4-[[4-(trifluoromethoxy)phenyl]methyl]-1,4-diazepan-2-one.

Molecular Properties

Compound Name(6R)-6-hydroxy-1-(pyridin-3-ylmethyl)-4-[[4-(trifluoromethoxy)phenyl]methyl]-1,4-diazepan-2-one
PubChem CID26138380
Molecular FormulaC19H20F3N3O3
Molecular Weight395.38 g/mol
Exact Mass395.15
IUPAC Name(6R)-6-hydroxy-1-(pyridin-3-ylmethyl)-4-[[4-(trifluoromethoxy)phenyl]methyl]-1,4-diazepan-2-one
SMILESO=C1CN(Cc2ccc(OC(F)(F)F)cc2)C[C@@H](O)CN1Cc1cccnc1
InChIInChI=1S/C19H20F3N3O3/c20-19(21,22)28-17-5-3-14(4-6-17)9-24-11-16(26)12-25(18(27)13-24)10-15-2-1-7-23-8-15/h1-8,16,26H,9-13H2/t16-/m1/s1
InChIKeyHREGIFZXSUOGSN-MRXNPFEDSA-N
XLogP2.19
TPSA65.90 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500395.38
LogP ≤ 52.19
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of (6R)-6-hydroxy-1-(pyridin-3-ylmethyl)-4-[[4-(trifluoromethoxy)phenyl]methyl]-1,4-diazepan-2-one?
The IUPAC name of (6R)-6-hydroxy-1-(pyridin-3-ylmethyl)-4-[[4-(trifluoromethoxy)phenyl]methyl]-1,4-diazepan-2-one (CID 26138380) is (6R)-6-hydroxy-1-(pyridin-3-ylmethyl)-4-[[4-(trifluoromethoxy)phenyl]methyl]-1,4-diazepan-2-one.
What is the SMILES notation for (6R)-6-hydroxy-1-(pyridin-3-ylmethyl)-4-[[4-(trifluoromethoxy)phenyl]methyl]-1,4-diazepan-2-one?
The canonical SMILES for (6R)-6-hydroxy-1-(pyridin-3-ylmethyl)-4-[[4-(trifluoromethoxy)phenyl]methyl]-1,4-diazepan-2-one is O=C1CN(Cc2ccc(OC(F)(F)F)cc2)C[C@@H](O)CN1Cc1cccnc1.
What is the InChIKey of (6R)-6-hydroxy-1-(pyridin-3-ylmethyl)-4-[[4-(trifluoromethoxy)phenyl]methyl]-1,4-diazepan-2-one?
The InChIKey is HREGIFZXSUOGSN-MRXNPFEDSA-N. The full InChI is InChI=1S/C19H20F3N3O3/c20-19(21,22)28-17-5-3-14(4-6-17)9-24-11-16(26)12-25(18(27)13-24)10-15-2-1-7-23-8-15/h1-8,16,26H,9-13H2/t16-/m1/s1.
What are the key properties of (6R)-6-hydroxy-1-(pyridin-3-ylmethyl)-4-[[4-(trifluoromethoxy)phenyl]methyl]-1,4-diazepan-2-one?
(6R)-6-hydroxy-1-(pyridin-3-ylmethyl)-4-[[4-(trifluoromethoxy)phenyl]methyl]-1,4-diazepan-2-one has a molecular weight of 395.38 g/mol, XLogP of 2.19, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (6R)-6-hydroxy-1-(pyridin-3-ylmethyl)-4-[[4-(trifluoromethoxy)phenyl]methyl]-1,4-diazepan-2-one is sourced from PubChem (CID 26138380), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).