(E)-1-[(3aS,8aR)-2-(2H-benzotriazole-5-carbonyl)-1,3,3a,4,5,7,8,8a-octahydropyrrolo[3,4-d]azepin-6-yl]-3-[3-fluoro-4-(trifluoromethoxy)phenyl]prop-2-en-1-one

C25H23F4N5O3 — CID 73425922

IUPAC(E)-1-[(3aS,8aR)-2-(2H-benzotriazole-5-carbonyl)-1,3,3a,4,5,7,8,8a-octahydropyrrolo[3,4-d]azepin-6-yl]-3-[3-fluoro-4-(trifluoromethoxy)phenyl]prop-2-en-1-one
SMILESO=C(/C=C/c1ccc(OC(F)(F)F)c(F)c1)N1CC[C@@H]2CN(C(=O)c3ccc4n[nH]nc4c3)C[C@@H]2CC1
InChIInChI=1S/C25H23F4N5O3/c26-19-11-15(1-5-22(19)37-25(27,28)29)2-6-23(35)33-9-7-17-13-34(14-18(17)8-10-33)24(36)16-3-4-20-21(12-16)31-32-30-20/h1-6,11-12,17-18H,7-10,13-14H2,(H,30,31,32)/b6-2+/t17-,18+
InChIKeyDHPFCUFDSSGWBG-DEHXBRSFSA-N
MW517.48 g/mol
LogP4.02
Rot. Bonds4

About (E)-1-[(3aS,8aR)-2-(2H-benzotriazole-5-carbonyl)-1,3,3a,4,5,7,8,8a-octahydropyrrolo[3,4-d]azepin-6-yl]-3-[3-fluoro-4-(trifluoromethoxy)phenyl]prop-2-en-1-one

(E)-1-[(3aS,8aR)-2-(2H-benzotriazole-5-carbonyl)-1,3,3a,4,5,7,8,8a-octahydropyrrolo[3,4-d]azepin-6-yl]-3-[3-fluoro-4-(trifluoromethoxy)phenyl]prop-2-en-1-one (PubChem CID 73425922) has the molecular formula C25H23F4N5O3 and a molecular weight of 517.48 g/mol. Its IUPAC name is (E)-1-[(3aS,8aR)-2-(2H-benzotriazole-5-carbonyl)-1,3,3a,4,5,7,8,8a-octahydropyrrolo[3,4-d]azepin-6-yl]-3-[3-fluoro-4-(trifluoromethoxy)phenyl]prop-2-en-1-one.

Molecular Properties

Compound Name(E)-1-[(3aS,8aR)-2-(2H-benzotriazole-5-carbonyl)-1,3,3a,4,5,7,8,8a-octahydropyrrolo[3,4-d]azepin-6-yl]-3-[3-fluoro-4-(trifluoromethoxy)phenyl]prop-2-en-1-one
PubChem CID73425922
Molecular FormulaC25H23F4N5O3
Molecular Weight517.48 g/mol
Exact Mass517.17
IUPAC Name(E)-1-[(3aS,8aR)-2-(2H-benzotriazole-5-carbonyl)-1,3,3a,4,5,7,8,8a-octahydropyrrolo[3,4-d]azepin-6-yl]-3-[3-fluoro-4-(trifluoromethoxy)phenyl]prop-2-en-1-one
SMILESO=C(/C=C/c1ccc(OC(F)(F)F)c(F)c1)N1CC[C@@H]2CN(C(=O)c3ccc4n[nH]nc4c3)C[C@@H]2CC1
InChIInChI=1S/C25H23F4N5O3/c26-19-11-15(1-5-22(19)37-25(27,28)29)2-6-23(35)33-9-7-17-13-34(14-18(17)8-10-33)24(36)16-3-4-20-21(12-16)31-32-30-20/h1-6,11-12,17-18H,7-10,13-14H2,(H,30,31,32)/b6-2+/t17-,18+
InChIKeyDHPFCUFDSSGWBG-DEHXBRSFSA-N
XLogP4.02
TPSA91.42 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500517.48
LogP ≤ 54.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze (E)-1-[(3aS,8aR)-2-(2H-benzotriazole-5-carbonyl)-1,3,3a,4,5,7,8,8a-octahydropyrrolo[3,4-d]azepin-6-yl]-3-[3-fluoro-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-[(3aS,8aR)-2-(2H-benzotriazole-5-carbonyl)-1,3,3a,4,5,7,8,8a-octahydropyrrolo[3,4-d]azepin-6-yl]-3-[3-fluoro-4-(trifluoromethoxy)phenyl]prop-2-en-1-one?
The IUPAC name of (E)-1-[(3aS,8aR)-2-(2H-benzotriazole-5-carbonyl)-1,3,3a,4,5,7,8,8a-octahydropyrrolo[3,4-d]azepin-6-yl]-3-[3-fluoro-4-(trifluoromethoxy)phenyl]prop-2-en-1-one (CID 73425922) is (E)-1-[(3aS,8aR)-2-(2H-benzotriazole-5-carbonyl)-1,3,3a,4,5,7,8,8a-octahydropyrrolo[3,4-d]azepin-6-yl]-3-[3-fluoro-4-(trifluoromethoxy)phenyl]prop-2-en-1-one.
What is the SMILES notation for (E)-1-[(3aS,8aR)-2-(2H-benzotriazole-5-carbonyl)-1,3,3a,4,5,7,8,8a-octahydropyrrolo[3,4-d]azepin-6-yl]-3-[3-fluoro-4-(trifluoromethoxy)phenyl]prop-2-en-1-one?
The canonical SMILES for (E)-1-[(3aS,8aR)-2-(2H-benzotriazole-5-carbonyl)-1,3,3a,4,5,7,8,8a-octahydropyrrolo[3,4-d]azepin-6-yl]-3-[3-fluoro-4-(trifluoromethoxy)phenyl]prop-2-en-1-one is O=C(/C=C/c1ccc(OC(F)(F)F)c(F)c1)N1CC[C@@H]2CN(C(=O)c3ccc4n[nH]nc4c3)C[C@@H]2CC1.
What is the InChIKey of (E)-1-[(3aS,8aR)-2-(2H-benzotriazole-5-carbonyl)-1,3,3a,4,5,7,8,8a-octahydropyrrolo[3,4-d]azepin-6-yl]-3-[3-fluoro-4-(trifluoromethoxy)phenyl]prop-2-en-1-one?
The InChIKey is DHPFCUFDSSGWBG-DEHXBRSFSA-N. The full InChI is InChI=1S/C25H23F4N5O3/c26-19-11-15(1-5-22(19)37-25(27,28)29)2-6-23(35)33-9-7-17-13-34(14-18(17)8-10-33)24(36)16-3-4-20-21(12-16)31-32-30-20/h1-6,11-12,17-18H,7-10,13-14H2,(H,30,31,32)/b6-2+/t17-,18+.
What are the key properties of (E)-1-[(3aS,8aR)-2-(2H-benzotriazole-5-carbonyl)-1,3,3a,4,5,7,8,8a-octahydropyrrolo[3,4-d]azepin-6-yl]-3-[3-fluoro-4-(trifluoromethoxy)phenyl]prop-2-en-1-one?
(E)-1-[(3aS,8aR)-2-(2H-benzotriazole-5-carbonyl)-1,3,3a,4,5,7,8,8a-octahydropyrrolo[3,4-d]azepin-6-yl]-3-[3-fluoro-4-(trifluoromethoxy)phenyl]prop-2-en-1-one has a molecular weight of 517.48 g/mol, XLogP of 4.02, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-1-[(3aS,8aR)-2-(2H-benzotriazole-5-carbonyl)-1,3,3a,4,5,7,8,8a-octahydropyrrolo[3,4-d]azepin-6-yl]-3-[3-fluoro-4-(trifluoromethoxy)phenyl]prop-2-en-1-one is sourced from PubChem (CID 73425922), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).