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

C23H23F3N4O4 — CID 90217819

IUPAC(8S,9aR)-8-(5-cyclopropylpyrazin-2-yl)oxy-2-[3-(trifluoromethoxy)benzoyl]-3,4,7,8,9,9a-hexahydro-1H-pyrrolo[1,2-a][1,4]diazepin-5-one
SMILESO=C(c1cccc(OC(F)(F)F)c1)N1CCC(=O)N2C[C@@H](Oc3cnc(C4CC4)cn3)C[C@@H]2C1
InChIInChI=1S/C23H23F3N4O4/c24-23(25,26)34-17-3-1-2-15(8-17)22(32)29-7-6-21(31)30-13-18(9-16(30)12-29)33-20-11-27-19(10-28-20)14-4-5-14/h1-3,8,10-11,14,16,18H,4-7,9,12-13H2/t16-,18+/m1/s1
InChIKeyOHNJIWXYBLJWCI-AEFFLSMTSA-N
MW476.46 g/mol
LogP3.15
Rot. Bonds5

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

(8S,9aR)-8-(5-cyclopropylpyrazin-2-yl)oxy-2-[3-(trifluoromethoxy)benzoyl]-3,4,7,8,9,9a-hexahydro-1H-pyrrolo[1,2-a][1,4]diazepin-5-one (PubChem CID 90217819) has the molecular formula C23H23F3N4O4 and a molecular weight of 476.46 g/mol. Its IUPAC name is (8S,9aR)-8-(5-cyclopropylpyrazin-2-yl)oxy-2-[3-(trifluoromethoxy)benzoyl]-3,4,7,8,9,9a-hexahydro-1H-pyrrolo[1,2-a][1,4]diazepin-5-one.

Molecular Properties

Compound Name(8S,9aR)-8-(5-cyclopropylpyrazin-2-yl)oxy-2-[3-(trifluoromethoxy)benzoyl]-3,4,7,8,9,9a-hexahydro-1H-pyrrolo[1,2-a][1,4]diazepin-5-one
PubChem CID90217819
Molecular FormulaC23H23F3N4O4
Molecular Weight476.46 g/mol
Exact Mass476.17
IUPAC Name(8S,9aR)-8-(5-cyclopropylpyrazin-2-yl)oxy-2-[3-(trifluoromethoxy)benzoyl]-3,4,7,8,9,9a-hexahydro-1H-pyrrolo[1,2-a][1,4]diazepin-5-one
SMILESO=C(c1cccc(OC(F)(F)F)c1)N1CCC(=O)N2C[C@@H](Oc3cnc(C4CC4)cn3)C[C@@H]2C1
InChIInChI=1S/C23H23F3N4O4/c24-23(25,26)34-17-3-1-2-15(8-17)22(32)29-7-6-21(31)30-13-18(9-16(30)12-29)33-20-11-27-19(10-28-20)14-4-5-14/h1-3,8,10-11,14,16,18H,4-7,9,12-13H2/t16-,18+/m1/s1
InChIKeyOHNJIWXYBLJWCI-AEFFLSMTSA-N
XLogP3.15
TPSA84.86 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500476.46
LogP ≤ 53.15
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of (8S,9aR)-8-(5-cyclopropylpyrazin-2-yl)oxy-2-[3-(trifluoromethoxy)benzoyl]-3,4,7,8,9,9a-hexahydro-1H-pyrrolo[1,2-a][1,4]diazepin-5-one?
The IUPAC name of (8S,9aR)-8-(5-cyclopropylpyrazin-2-yl)oxy-2-[3-(trifluoromethoxy)benzoyl]-3,4,7,8,9,9a-hexahydro-1H-pyrrolo[1,2-a][1,4]diazepin-5-one (CID 90217819) is (8S,9aR)-8-(5-cyclopropylpyrazin-2-yl)oxy-2-[3-(trifluoromethoxy)benzoyl]-3,4,7,8,9,9a-hexahydro-1H-pyrrolo[1,2-a][1,4]diazepin-5-one.
What is the SMILES notation for (8S,9aR)-8-(5-cyclopropylpyrazin-2-yl)oxy-2-[3-(trifluoromethoxy)benzoyl]-3,4,7,8,9,9a-hexahydro-1H-pyrrolo[1,2-a][1,4]diazepin-5-one?
The canonical SMILES for (8S,9aR)-8-(5-cyclopropylpyrazin-2-yl)oxy-2-[3-(trifluoromethoxy)benzoyl]-3,4,7,8,9,9a-hexahydro-1H-pyrrolo[1,2-a][1,4]diazepin-5-one is O=C(c1cccc(OC(F)(F)F)c1)N1CCC(=O)N2C[C@@H](Oc3cnc(C4CC4)cn3)C[C@@H]2C1.
What is the InChIKey of (8S,9aR)-8-(5-cyclopropylpyrazin-2-yl)oxy-2-[3-(trifluoromethoxy)benzoyl]-3,4,7,8,9,9a-hexahydro-1H-pyrrolo[1,2-a][1,4]diazepin-5-one?
The InChIKey is OHNJIWXYBLJWCI-AEFFLSMTSA-N. The full InChI is InChI=1S/C23H23F3N4O4/c24-23(25,26)34-17-3-1-2-15(8-17)22(32)29-7-6-21(31)30-13-18(9-16(30)12-29)33-20-11-27-19(10-28-20)14-4-5-14/h1-3,8,10-11,14,16,18H,4-7,9,12-13H2/t16-,18+/m1/s1.
What are the key properties of (8S,9aR)-8-(5-cyclopropylpyrazin-2-yl)oxy-2-[3-(trifluoromethoxy)benzoyl]-3,4,7,8,9,9a-hexahydro-1H-pyrrolo[1,2-a][1,4]diazepin-5-one?
(8S,9aR)-8-(5-cyclopropylpyrazin-2-yl)oxy-2-[3-(trifluoromethoxy)benzoyl]-3,4,7,8,9,9a-hexahydro-1H-pyrrolo[1,2-a][1,4]diazepin-5-one has a molecular weight of 476.46 g/mol, XLogP of 3.15, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (8S,9aR)-8-(5-cyclopropylpyrazin-2-yl)oxy-2-[3-(trifluoromethoxy)benzoyl]-3,4,7,8,9,9a-hexahydro-1H-pyrrolo[1,2-a][1,4]diazepin-5-one is sourced from PubChem (CID 90217819), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).