(E)-1-[(8aS)-2-(2,1,3-benzoxadiazole-5-carbonyl)-1,3,5,7,8,8a-hexahydropyrrolo[3,4-d]azepin-6-yl]-3-[4-(trifluoromethoxy)phenyl]prop-2-en-1-one

C25H21F3N4O4 — CID 118270982

IUPAC(E)-1-[(8aS)-2-(2,1,3-benzoxadiazole-5-carbonyl)-1,3,5,7,8,8a-hexahydropyrrolo[3,4-d]azepin-6-yl]-3-[4-(trifluoromethoxy)phenyl]prop-2-en-1-one
SMILESO=C(/C=C/c1ccc(OC(F)(F)F)cc1)N1CC=C2CN(C(=O)c3ccc4nonc4c3)C[C@H]2CC1
InChIInChI=1S/C25H21F3N4O4/c26-25(27,28)35-20-5-1-16(2-6-20)3-8-23(33)31-11-9-18-14-32(15-19(18)10-12-31)24(34)17-4-7-21-22(13-17)30-36-29-21/h1-9,13,19H,10-12,14-15H2/b8-3+/t19-/m1/s1
InChIKeyNVIRCHAJTWBFPI-DPAQFELZSA-N
MW498.46 g/mol
LogP4.07
Rot. Bonds4

About (E)-1-[(8aS)-2-(2,1,3-benzoxadiazole-5-carbonyl)-1,3,5,7,8,8a-hexahydropyrrolo[3,4-d]azepin-6-yl]-3-[4-(trifluoromethoxy)phenyl]prop-2-en-1-one

(E)-1-[(8aS)-2-(2,1,3-benzoxadiazole-5-carbonyl)-1,3,5,7,8,8a-hexahydropyrrolo[3,4-d]azepin-6-yl]-3-[4-(trifluoromethoxy)phenyl]prop-2-en-1-one (PubChem CID 118270982) has the molecular formula C25H21F3N4O4 and a molecular weight of 498.46 g/mol. Its IUPAC name is (E)-1-[(8aS)-2-(2,1,3-benzoxadiazole-5-carbonyl)-1,3,5,7,8,8a-hexahydropyrrolo[3,4-d]azepin-6-yl]-3-[4-(trifluoromethoxy)phenyl]prop-2-en-1-one.

Molecular Properties

Compound Name(E)-1-[(8aS)-2-(2,1,3-benzoxadiazole-5-carbonyl)-1,3,5,7,8,8a-hexahydropyrrolo[3,4-d]azepin-6-yl]-3-[4-(trifluoromethoxy)phenyl]prop-2-en-1-one
PubChem CID118270982
Molecular FormulaC25H21F3N4O4
Molecular Weight498.46 g/mol
Exact Mass498.15
IUPAC Name(E)-1-[(8aS)-2-(2,1,3-benzoxadiazole-5-carbonyl)-1,3,5,7,8,8a-hexahydropyrrolo[3,4-d]azepin-6-yl]-3-[4-(trifluoromethoxy)phenyl]prop-2-en-1-one
SMILESO=C(/C=C/c1ccc(OC(F)(F)F)cc1)N1CC=C2CN(C(=O)c3ccc4nonc4c3)C[C@H]2CC1
InChIInChI=1S/C25H21F3N4O4/c26-25(27,28)35-20-5-1-16(2-6-20)3-8-23(33)31-11-9-18-14-32(15-19(18)10-12-31)24(34)17-4-7-21-22(13-17)30-36-29-21/h1-9,13,19H,10-12,14-15H2/b8-3+/t19-/m1/s1
InChIKeyNVIRCHAJTWBFPI-DPAQFELZSA-N
XLogP4.07
TPSA88.77 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500498.46
LogP ≤ 54.07
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze (E)-1-[(8aS)-2-(2,1,3-benzoxadiazole-5-carbonyl)-1,3,5,7,8,8a-hexahydropyrrolo[3,4-d]azepin-6-yl]-3-[4-(trifluoromethoxy)phenyl]prop-2-en-1-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of (E)-1-[(8aS)-2-(2,1,3-benzoxadiazole-5-carbonyl)-1,3,5,7,8,8a-hexahydropyrrolo[3,4-d]azepin-6-yl]-3-[4-(trifluoromethoxy)phenyl]prop-2-en-1-one?
The IUPAC name of (E)-1-[(8aS)-2-(2,1,3-benzoxadiazole-5-carbonyl)-1,3,5,7,8,8a-hexahydropyrrolo[3,4-d]azepin-6-yl]-3-[4-(trifluoromethoxy)phenyl]prop-2-en-1-one (CID 118270982) is (E)-1-[(8aS)-2-(2,1,3-benzoxadiazole-5-carbonyl)-1,3,5,7,8,8a-hexahydropyrrolo[3,4-d]azepin-6-yl]-3-[4-(trifluoromethoxy)phenyl]prop-2-en-1-one.
What is the SMILES notation for (E)-1-[(8aS)-2-(2,1,3-benzoxadiazole-5-carbonyl)-1,3,5,7,8,8a-hexahydropyrrolo[3,4-d]azepin-6-yl]-3-[4-(trifluoromethoxy)phenyl]prop-2-en-1-one?
The canonical SMILES for (E)-1-[(8aS)-2-(2,1,3-benzoxadiazole-5-carbonyl)-1,3,5,7,8,8a-hexahydropyrrolo[3,4-d]azepin-6-yl]-3-[4-(trifluoromethoxy)phenyl]prop-2-en-1-one is O=C(/C=C/c1ccc(OC(F)(F)F)cc1)N1CC=C2CN(C(=O)c3ccc4nonc4c3)C[C@H]2CC1.
What is the InChIKey of (E)-1-[(8aS)-2-(2,1,3-benzoxadiazole-5-carbonyl)-1,3,5,7,8,8a-hexahydropyrrolo[3,4-d]azepin-6-yl]-3-[4-(trifluoromethoxy)phenyl]prop-2-en-1-one?
The InChIKey is NVIRCHAJTWBFPI-DPAQFELZSA-N. The full InChI is InChI=1S/C25H21F3N4O4/c26-25(27,28)35-20-5-1-16(2-6-20)3-8-23(33)31-11-9-18-14-32(15-19(18)10-12-31)24(34)17-4-7-21-22(13-17)30-36-29-21/h1-9,13,19H,10-12,14-15H2/b8-3+/t19-/m1/s1.
What are the key properties of (E)-1-[(8aS)-2-(2,1,3-benzoxadiazole-5-carbonyl)-1,3,5,7,8,8a-hexahydropyrrolo[3,4-d]azepin-6-yl]-3-[4-(trifluoromethoxy)phenyl]prop-2-en-1-one?
(E)-1-[(8aS)-2-(2,1,3-benzoxadiazole-5-carbonyl)-1,3,5,7,8,8a-hexahydropyrrolo[3,4-d]azepin-6-yl]-3-[4-(trifluoromethoxy)phenyl]prop-2-en-1-one has a molecular weight of 498.46 g/mol, XLogP of 4.07, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-1-[(8aS)-2-(2,1,3-benzoxadiazole-5-carbonyl)-1,3,5,7,8,8a-hexahydropyrrolo[3,4-d]azepin-6-yl]-3-[4-(trifluoromethoxy)phenyl]prop-2-en-1-one is sourced from PubChem (CID 118270982), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).