(8R,9aS)-8-hydroxy-2-[[4-(trifluoromethyl)phenyl]methyl]-4,5,7,8,9,9a-hexahydro-3H-pyrrolo[1,2-a][1,4]diazepin-1-one

C16H19F3N2O2 — CID 90217467

IUPAC(8R,9aS)-8-hydroxy-2-[[4-(trifluoromethyl)phenyl]methyl]-4,5,7,8,9,9a-hexahydro-3H-pyrrolo[1,2-a][1,4]diazepin-1-one
SMILESO=C1[C@@H]2C[C@@H](O)CN2CCCN1Cc1ccc(C(F)(F)F)cc1
InChIInChI=1S/C16H19F3N2O2/c17-16(18,19)12-4-2-11(3-5-12)9-21-7-1-6-20-10-13(22)8-14(20)15(21)23/h2-5,13-14,22H,1,6-10H2/t13-,14+/m1/s1
InChIKeyKCKCPMFOADEUQI-KGLIPLIRSA-N
MW328.33 g/mol
LogP1.87
Rot. Bonds2

About (8R,9aS)-8-hydroxy-2-[[4-(trifluoromethyl)phenyl]methyl]-4,5,7,8,9,9a-hexahydro-3H-pyrrolo[1,2-a][1,4]diazepin-1-one

(8R,9aS)-8-hydroxy-2-[[4-(trifluoromethyl)phenyl]methyl]-4,5,7,8,9,9a-hexahydro-3H-pyrrolo[1,2-a][1,4]diazepin-1-one (PubChem CID 90217467) has the molecular formula C16H19F3N2O2 and a molecular weight of 328.33 g/mol. Its IUPAC name is (8R,9aS)-8-hydroxy-2-[[4-(trifluoromethyl)phenyl]methyl]-4,5,7,8,9,9a-hexahydro-3H-pyrrolo[1,2-a][1,4]diazepin-1-one.

Molecular Properties

Compound Name(8R,9aS)-8-hydroxy-2-[[4-(trifluoromethyl)phenyl]methyl]-4,5,7,8,9,9a-hexahydro-3H-pyrrolo[1,2-a][1,4]diazepin-1-one
PubChem CID90217467
Molecular FormulaC16H19F3N2O2
Molecular Weight328.33 g/mol
Exact Mass328.14
IUPAC Name(8R,9aS)-8-hydroxy-2-[[4-(trifluoromethyl)phenyl]methyl]-4,5,7,8,9,9a-hexahydro-3H-pyrrolo[1,2-a][1,4]diazepin-1-one
SMILESO=C1[C@@H]2C[C@@H](O)CN2CCCN1Cc1ccc(C(F)(F)F)cc1
InChIInChI=1S/C16H19F3N2O2/c17-16(18,19)12-4-2-11(3-5-12)9-21-7-1-6-20-10-13(22)8-14(20)15(21)23/h2-5,13-14,22H,1,6-10H2/t13-,14+/m1/s1
InChIKeyKCKCPMFOADEUQI-KGLIPLIRSA-N
XLogP1.87
TPSA43.78 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500328.33
LogP ≤ 51.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze (8R,9aS)-8-hydroxy-2-[[4-(trifluoromethyl)phenyl]methyl]-4,5,7,8,9,9a-hexahydro-3H-pyrrolo[1,2-a][1,4]diazepin-1-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of (8R,9aS)-8-hydroxy-2-[[4-(trifluoromethyl)phenyl]methyl]-4,5,7,8,9,9a-hexahydro-3H-pyrrolo[1,2-a][1,4]diazepin-1-one?
The IUPAC name of (8R,9aS)-8-hydroxy-2-[[4-(trifluoromethyl)phenyl]methyl]-4,5,7,8,9,9a-hexahydro-3H-pyrrolo[1,2-a][1,4]diazepin-1-one (CID 90217467) is (8R,9aS)-8-hydroxy-2-[[4-(trifluoromethyl)phenyl]methyl]-4,5,7,8,9,9a-hexahydro-3H-pyrrolo[1,2-a][1,4]diazepin-1-one.
What is the SMILES notation for (8R,9aS)-8-hydroxy-2-[[4-(trifluoromethyl)phenyl]methyl]-4,5,7,8,9,9a-hexahydro-3H-pyrrolo[1,2-a][1,4]diazepin-1-one?
The canonical SMILES for (8R,9aS)-8-hydroxy-2-[[4-(trifluoromethyl)phenyl]methyl]-4,5,7,8,9,9a-hexahydro-3H-pyrrolo[1,2-a][1,4]diazepin-1-one is O=C1[C@@H]2C[C@@H](O)CN2CCCN1Cc1ccc(C(F)(F)F)cc1.
What is the InChIKey of (8R,9aS)-8-hydroxy-2-[[4-(trifluoromethyl)phenyl]methyl]-4,5,7,8,9,9a-hexahydro-3H-pyrrolo[1,2-a][1,4]diazepin-1-one?
The InChIKey is KCKCPMFOADEUQI-KGLIPLIRSA-N. The full InChI is InChI=1S/C16H19F3N2O2/c17-16(18,19)12-4-2-11(3-5-12)9-21-7-1-6-20-10-13(22)8-14(20)15(21)23/h2-5,13-14,22H,1,6-10H2/t13-,14+/m1/s1.
What are the key properties of (8R,9aS)-8-hydroxy-2-[[4-(trifluoromethyl)phenyl]methyl]-4,5,7,8,9,9a-hexahydro-3H-pyrrolo[1,2-a][1,4]diazepin-1-one?
(8R,9aS)-8-hydroxy-2-[[4-(trifluoromethyl)phenyl]methyl]-4,5,7,8,9,9a-hexahydro-3H-pyrrolo[1,2-a][1,4]diazepin-1-one has a molecular weight of 328.33 g/mol, XLogP of 1.87, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (8R,9aS)-8-hydroxy-2-[[4-(trifluoromethyl)phenyl]methyl]-4,5,7,8,9,9a-hexahydro-3H-pyrrolo[1,2-a][1,4]diazepin-1-one is sourced from PubChem (CID 90217467), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).