(8R,9aR)-8-(5-cyclopropylpyrazin-2-yl)oxy-2-[[3-(trifluoromethoxy)phenyl]methyl]-3,4,7,8,9,9a-hexahydro-1H-pyrrolo[1,2-a][1,4]diazepin-5-one

C23H25F3N4O3 — CID 90217719

IUPAC(8R,9aR)-8-(5-cyclopropylpyrazin-2-yl)oxy-2-[[3-(trifluoromethoxy)phenyl]methyl]-3,4,7,8,9,9a-hexahydro-1H-pyrrolo[1,2-a][1,4]diazepin-5-one
SMILESO=C1CCN(Cc2cccc(OC(F)(F)F)c2)C[C@H]2C[C@@H](Oc3cnc(C4CC4)cn3)CN12
InChIInChI=1S/C23H25F3N4O3/c24-23(25,26)33-18-3-1-2-15(8-18)12-29-7-6-22(31)30-14-19(9-17(30)13-29)32-21-11-27-20(10-28-21)16-4-5-16/h1-3,8,10-11,16-17,19H,4-7,9,12-14H2/t17-,19-/m1/s1
InChIKeyDDARLGVYPDIVOF-IEBWSBKVSA-N
MW462.47 g/mol
LogP3.51
Rot. Bonds6

About (8R,9aR)-8-(5-cyclopropylpyrazin-2-yl)oxy-2-[[3-(trifluoromethoxy)phenyl]methyl]-3,4,7,8,9,9a-hexahydro-1H-pyrrolo[1,2-a][1,4]diazepin-5-one

(8R,9aR)-8-(5-cyclopropylpyrazin-2-yl)oxy-2-[[3-(trifluoromethoxy)phenyl]methyl]-3,4,7,8,9,9a-hexahydro-1H-pyrrolo[1,2-a][1,4]diazepin-5-one (PubChem CID 90217719) has the molecular formula C23H25F3N4O3 and a molecular weight of 462.47 g/mol. Its IUPAC name is (8R,9aR)-8-(5-cyclopropylpyrazin-2-yl)oxy-2-[[3-(trifluoromethoxy)phenyl]methyl]-3,4,7,8,9,9a-hexahydro-1H-pyrrolo[1,2-a][1,4]diazepin-5-one.

Molecular Properties

Compound Name(8R,9aR)-8-(5-cyclopropylpyrazin-2-yl)oxy-2-[[3-(trifluoromethoxy)phenyl]methyl]-3,4,7,8,9,9a-hexahydro-1H-pyrrolo[1,2-a][1,4]diazepin-5-one
PubChem CID90217719
Molecular FormulaC23H25F3N4O3
Molecular Weight462.47 g/mol
Exact Mass462.19
IUPAC Name(8R,9aR)-8-(5-cyclopropylpyrazin-2-yl)oxy-2-[[3-(trifluoromethoxy)phenyl]methyl]-3,4,7,8,9,9a-hexahydro-1H-pyrrolo[1,2-a][1,4]diazepin-5-one
SMILESO=C1CCN(Cc2cccc(OC(F)(F)F)c2)C[C@H]2C[C@@H](Oc3cnc(C4CC4)cn3)CN12
InChIInChI=1S/C23H25F3N4O3/c24-23(25,26)33-18-3-1-2-15(8-18)12-29-7-6-22(31)30-14-19(9-17(30)13-29)32-21-11-27-20(10-28-21)16-4-5-16/h1-3,8,10-11,16-17,19H,4-7,9,12-14H2/t17-,19-/m1/s1
InChIKeyDDARLGVYPDIVOF-IEBWSBKVSA-N
XLogP3.51
TPSA67.79 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500462.47
LogP ≤ 53.51
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze (8R,9aR)-8-(5-cyclopropylpyrazin-2-yl)oxy-2-[[3-(trifluoromethoxy)phenyl]methyl]-3,4,7,8,9,9a-hexahydro-1H-pyrrolo[1,2-a][1,4]diazepin-5-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of (8R,9aR)-8-(5-cyclopropylpyrazin-2-yl)oxy-2-[[3-(trifluoromethoxy)phenyl]methyl]-3,4,7,8,9,9a-hexahydro-1H-pyrrolo[1,2-a][1,4]diazepin-5-one?
The IUPAC name of (8R,9aR)-8-(5-cyclopropylpyrazin-2-yl)oxy-2-[[3-(trifluoromethoxy)phenyl]methyl]-3,4,7,8,9,9a-hexahydro-1H-pyrrolo[1,2-a][1,4]diazepin-5-one (CID 90217719) is (8R,9aR)-8-(5-cyclopropylpyrazin-2-yl)oxy-2-[[3-(trifluoromethoxy)phenyl]methyl]-3,4,7,8,9,9a-hexahydro-1H-pyrrolo[1,2-a][1,4]diazepin-5-one.
What is the SMILES notation for (8R,9aR)-8-(5-cyclopropylpyrazin-2-yl)oxy-2-[[3-(trifluoromethoxy)phenyl]methyl]-3,4,7,8,9,9a-hexahydro-1H-pyrrolo[1,2-a][1,4]diazepin-5-one?
The canonical SMILES for (8R,9aR)-8-(5-cyclopropylpyrazin-2-yl)oxy-2-[[3-(trifluoromethoxy)phenyl]methyl]-3,4,7,8,9,9a-hexahydro-1H-pyrrolo[1,2-a][1,4]diazepin-5-one is O=C1CCN(Cc2cccc(OC(F)(F)F)c2)C[C@H]2C[C@@H](Oc3cnc(C4CC4)cn3)CN12.
What is the InChIKey of (8R,9aR)-8-(5-cyclopropylpyrazin-2-yl)oxy-2-[[3-(trifluoromethoxy)phenyl]methyl]-3,4,7,8,9,9a-hexahydro-1H-pyrrolo[1,2-a][1,4]diazepin-5-one?
The InChIKey is DDARLGVYPDIVOF-IEBWSBKVSA-N. The full InChI is InChI=1S/C23H25F3N4O3/c24-23(25,26)33-18-3-1-2-15(8-18)12-29-7-6-22(31)30-14-19(9-17(30)13-29)32-21-11-27-20(10-28-21)16-4-5-16/h1-3,8,10-11,16-17,19H,4-7,9,12-14H2/t17-,19-/m1/s1.
What are the key properties of (8R,9aR)-8-(5-cyclopropylpyrazin-2-yl)oxy-2-[[3-(trifluoromethoxy)phenyl]methyl]-3,4,7,8,9,9a-hexahydro-1H-pyrrolo[1,2-a][1,4]diazepin-5-one?
(8R,9aR)-8-(5-cyclopropylpyrazin-2-yl)oxy-2-[[3-(trifluoromethoxy)phenyl]methyl]-3,4,7,8,9,9a-hexahydro-1H-pyrrolo[1,2-a][1,4]diazepin-5-one has a molecular weight of 462.47 g/mol, XLogP of 3.51, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (8R,9aR)-8-(5-cyclopropylpyrazin-2-yl)oxy-2-[[3-(trifluoromethoxy)phenyl]methyl]-3,4,7,8,9,9a-hexahydro-1H-pyrrolo[1,2-a][1,4]diazepin-5-one is sourced from PubChem (CID 90217719), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).