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

C25H25F2N5O3 — CID 118270172

IUPAC(E)-1-[(3aR,8aS)-2-(2H-benzotriazole-5-carbonyl)-1,3,3a,4,5,7,8,8a-octahydropyrrolo[3,4-d]azepin-6-yl]-3-[4-(difluoromethoxy)phenyl]prop-2-en-1-one
SMILESO=C(/C=C/c1ccc(OC(F)F)cc1)N1CC[C@@H]2CN(C(=O)c3ccc4n[nH]nc4c3)C[C@@H]2CC1
InChIInChI=1S/C25H25F2N5O3/c26-25(27)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)29-30-28-21/h1-8,13,18-19,25H,9-12,14-15H2,(H,28,29,30)/b8-3+/t18-,19+
InChIKeyAEMXVXBFWVHIHP-WLHPFZOASA-N
MW481.50 g/mol
LogP3.58
Rot. Bonds5

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

(E)-1-[(3aR,8aS)-2-(2H-benzotriazole-5-carbonyl)-1,3,3a,4,5,7,8,8a-octahydropyrrolo[3,4-d]azepin-6-yl]-3-[4-(difluoromethoxy)phenyl]prop-2-en-1-one (PubChem CID 118270172) has the molecular formula C25H25F2N5O3 and a molecular weight of 481.50 g/mol. Its IUPAC name is (E)-1-[(3aR,8aS)-2-(2H-benzotriazole-5-carbonyl)-1,3,3a,4,5,7,8,8a-octahydropyrrolo[3,4-d]azepin-6-yl]-3-[4-(difluoromethoxy)phenyl]prop-2-en-1-one.

Molecular Properties

Compound Name(E)-1-[(3aR,8aS)-2-(2H-benzotriazole-5-carbonyl)-1,3,3a,4,5,7,8,8a-octahydropyrrolo[3,4-d]azepin-6-yl]-3-[4-(difluoromethoxy)phenyl]prop-2-en-1-one
PubChem CID118270172
Molecular FormulaC25H25F2N5O3
Molecular Weight481.50 g/mol
Exact Mass481.19
IUPAC Name(E)-1-[(3aR,8aS)-2-(2H-benzotriazole-5-carbonyl)-1,3,3a,4,5,7,8,8a-octahydropyrrolo[3,4-d]azepin-6-yl]-3-[4-(difluoromethoxy)phenyl]prop-2-en-1-one
SMILESO=C(/C=C/c1ccc(OC(F)F)cc1)N1CC[C@@H]2CN(C(=O)c3ccc4n[nH]nc4c3)C[C@@H]2CC1
InChIInChI=1S/C25H25F2N5O3/c26-25(27)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)29-30-28-21/h1-8,13,18-19,25H,9-12,14-15H2,(H,28,29,30)/b8-3+/t18-,19+
InChIKeyAEMXVXBFWVHIHP-WLHPFZOASA-N
XLogP3.58
TPSA91.42 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500481.50
LogP ≤ 53.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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

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Related Compounds

US10849881, Example 1.003
CID 122545308
US10669268, Example 4.55
CID 118270391
(E)-1-((3aR,8aS)-2-(1H-benzo[d][1,2,3]triazole-5-carbonyl)octahydropyrrolo[3,4-d]azepin-6(7H)-yl)-3-(3-fluoro-4-(trifluoromethoxy)phenyl)prop-2-en-1-one
CID 73425922
1-[2-(2H-benzotriazole-5-carbonyl)-2,7-diazaspiro[3.5]nonan-7-yl]-3-[4-(trifluoromethoxy)phenyl]propan-1-one
CID 72714468
US10669268, Example 1.20
CID 73504564
US10669268, Example 1.21
CID 73504783
US10669268, Example 15.73
CID 73506275
(3aR,3bS,6aR,6bS)-5-(1H-Benzotriazole-5-carbonyl)-octahydro-cyclobuta[1,2-c;3,4-c']dipyrrole-2-carboxylic acid 4-trifluoromethoxy-benzyl ester
CID 118111498
US10849881, Example 1.001
CID 118111511
(E)-1-[(3aS,8aR)-2-(4,5,6,7-Tetrahydro-1H-benzotriazole-5-carbonyl)-octahydro-pyrrolo[3,4-d]azepin-6-yl]-3-(4-trifluoromethoxy-phenyl)-prop-2-en-1-one
CID 118269967
US10669268, Example 15.26
CID 118270009
US10669268, Example 1.57
CID 118270070

Frequently Asked Questions

What is the IUPAC name of (E)-1-[(3aR,8aS)-2-(2H-benzotriazole-5-carbonyl)-1,3,3a,4,5,7,8,8a-octahydropyrrolo[3,4-d]azepin-6-yl]-3-[4-(difluoromethoxy)phenyl]prop-2-en-1-one?
The IUPAC name of (E)-1-[(3aR,8aS)-2-(2H-benzotriazole-5-carbonyl)-1,3,3a,4,5,7,8,8a-octahydropyrrolo[3,4-d]azepin-6-yl]-3-[4-(difluoromethoxy)phenyl]prop-2-en-1-one (CID 118270172) is (E)-1-[(3aR,8aS)-2-(2H-benzotriazole-5-carbonyl)-1,3,3a,4,5,7,8,8a-octahydropyrrolo[3,4-d]azepin-6-yl]-3-[4-(difluoromethoxy)phenyl]prop-2-en-1-one.
What is the SMILES notation for (E)-1-[(3aR,8aS)-2-(2H-benzotriazole-5-carbonyl)-1,3,3a,4,5,7,8,8a-octahydropyrrolo[3,4-d]azepin-6-yl]-3-[4-(difluoromethoxy)phenyl]prop-2-en-1-one?
The canonical SMILES for (E)-1-[(3aR,8aS)-2-(2H-benzotriazole-5-carbonyl)-1,3,3a,4,5,7,8,8a-octahydropyrrolo[3,4-d]azepin-6-yl]-3-[4-(difluoromethoxy)phenyl]prop-2-en-1-one is O=C(/C=C/c1ccc(OC(F)F)cc1)N1CC[C@@H]2CN(C(=O)c3ccc4n[nH]nc4c3)C[C@@H]2CC1.
What is the InChIKey of (E)-1-[(3aR,8aS)-2-(2H-benzotriazole-5-carbonyl)-1,3,3a,4,5,7,8,8a-octahydropyrrolo[3,4-d]azepin-6-yl]-3-[4-(difluoromethoxy)phenyl]prop-2-en-1-one?
The InChIKey is AEMXVXBFWVHIHP-WLHPFZOASA-N. The full InChI is InChI=1S/C25H25F2N5O3/c26-25(27)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)29-30-28-21/h1-8,13,18-19,25H,9-12,14-15H2,(H,28,29,30)/b8-3+/t18-,19+.
What are the key properties of (E)-1-[(3aR,8aS)-2-(2H-benzotriazole-5-carbonyl)-1,3,3a,4,5,7,8,8a-octahydropyrrolo[3,4-d]azepin-6-yl]-3-[4-(difluoromethoxy)phenyl]prop-2-en-1-one?
(E)-1-[(3aR,8aS)-2-(2H-benzotriazole-5-carbonyl)-1,3,3a,4,5,7,8,8a-octahydropyrrolo[3,4-d]azepin-6-yl]-3-[4-(difluoromethoxy)phenyl]prop-2-en-1-one has a molecular weight of 481.50 g/mol, XLogP of 3.58, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-1-[(3aR,8aS)-2-(2H-benzotriazole-5-carbonyl)-1,3,3a,4,5,7,8,8a-octahydropyrrolo[3,4-d]azepin-6-yl]-3-[4-(difluoromethoxy)phenyl]prop-2-en-1-one is sourced from PubChem (CID 118270172), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).