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

C25H28F3N5O3 — CID 118269967

IUPAC(E)-1-[(3aS,8aR)-2-(4,5,6,7-tetrahydro-2H-benzotriazole-5-carbonyl)-1,3,3a,4,5,7,8,8a-octahydropyrrolo[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[C@@H]2CN(C(=O)C3CCc4n[nH]nc4C3)C[C@@H]2CC1
InChIInChI=1S/C25H28F3N5O3/c26-25(27,28)36-20-5-1-16(2-6-20)3-8-23(34)32-11-9-18-14-33(15-19(18)10-12-32)24(35)17-4-7-21-22(13-17)30-31-29-21/h1-3,5-6,8,17-19H,4,7,9-15H2,(H,29,30,31)/b8-3+/t17?,18-,19+
InChIKeyVTBKQXLQPRMVAZ-SGOLDEAFSA-N
MW503.53 g/mol
LogP3.22
Rot. Bonds4

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

(E)-1-[(3aS,8aR)-2-(4,5,6,7-tetrahydro-2H-benzotriazole-5-carbonyl)-1,3,3a,4,5,7,8,8a-octahydropyrrolo[3,4-d]azepin-6-yl]-3-[4-(trifluoromethoxy)phenyl]prop-2-en-1-one (PubChem CID 118269967) has the molecular formula C25H28F3N5O3 and a molecular weight of 503.53 g/mol. Its IUPAC name is (E)-1-[(3aS,8aR)-2-(4,5,6,7-tetrahydro-2H-benzotriazole-5-carbonyl)-1,3,3a,4,5,7,8,8a-octahydropyrrolo[3,4-d]azepin-6-yl]-3-[4-(trifluoromethoxy)phenyl]prop-2-en-1-one.

Molecular Properties

Compound Name(E)-1-[(3aS,8aR)-2-(4,5,6,7-tetrahydro-2H-benzotriazole-5-carbonyl)-1,3,3a,4,5,7,8,8a-octahydropyrrolo[3,4-d]azepin-6-yl]-3-[4-(trifluoromethoxy)phenyl]prop-2-en-1-one
PubChem CID118269967
Molecular FormulaC25H28F3N5O3
Molecular Weight503.53 g/mol
Exact Mass503.21
IUPAC Name(E)-1-[(3aS,8aR)-2-(4,5,6,7-tetrahydro-2H-benzotriazole-5-carbonyl)-1,3,3a,4,5,7,8,8a-octahydropyrrolo[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[C@@H]2CN(C(=O)C3CCc4n[nH]nc4C3)C[C@@H]2CC1
InChIInChI=1S/C25H28F3N5O3/c26-25(27,28)36-20-5-1-16(2-6-20)3-8-23(34)32-11-9-18-14-33(15-19(18)10-12-32)24(35)17-4-7-21-22(13-17)30-31-29-21/h1-3,5-6,8,17-19H,4,7,9-15H2,(H,29,30,31)/b8-3+/t17?,18-,19+
InChIKeyVTBKQXLQPRMVAZ-SGOLDEAFSA-N
XLogP3.22
TPSA91.42 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500503.53
LogP ≤ 53.22
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-(4,5,6,7-tetrahydro-2H-benzotriazole-5-carbonyl)-1,3,3a,4,5,7,8,8a-octahydropyrrolo[3,4-d]azepin-6-yl]-3-[4-(trifluoromethoxy)phenyl]prop-2-en-1-one with MolForge

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Related Compounds

6-[(E)-3-[4-(trifluoromethoxy)phenyl]prop-2-enoyl]-1,3,3a,4,5,7,8,8a-octahydropyrrolo[3,4-d]azepine-2-carboxylic acid
CID 90421426
(3aS,6S)-6-[(3aR,8aR)-6-[(E)-3-[4-(trifluoromethoxy)phenyl]prop-2-enoyl]-1,3,3a,4,5,7,8,8a-octahydropyrrolo[3,4-d]azepine-2-carbonyl]-3a,4,5,6,7,7a-hexahydro-3H-1,3-benzoxazol-2-one
CID 171932675
(E)-1-[(3aR,8aS)-2,3,3a,4,5,7,8,8a-octahydro-1H-pyrrolo[3,4-d]azepin-6-yl]-3-[4-(trifluoromethoxy)phenyl]prop-2-en-1-one
CID 90421729
(E)-1-(1,2,3,3a,4,6,7,7a-octahydropyrrolo[3,4-c]pyridin-5-yl)-3-[4-(trifluoromethoxy)phenyl]prop-2-en-1-one
CID 118556010
1-[(3aR,8aS)-6-[(E)-3-[4-(trifluoromethoxy)phenyl]prop-2-enoyl]-1,3,3a,4,5,7,8,8a-octahydropyrrolo[3,4-d]azepin-2-yl]-4-(2H-triazol-4-yl)butan-1-one
CID 134464328
(3aS)-N-[2-(2H-triazol-4-yl)ethyl]-6-[(E)-3-[4-(trifluoromethoxy)phenyl]prop-2-enoyl]-1,3,3a,4,5,7,8,8a-octahydropyrrolo[3,4-d]azepine-2-carboxamide
CID 139458295
(3aS,7aR)-5-[(3aS,8aR)-6-[(E)-3-[4-(trifluoromethoxy)phenyl]prop-2-enoyl]-1,3,3a,4,5,7,8,8a-octahydropyrrolo[3,4-d]azepine-2-carbonyl]-1,3a,4,6,7,7a-hexahydro-[1,3]oxazolo[5,4-c]pyridin-2-one
CID 118270836
ditert-butyl (6S)-6-[(3aS,8aR)-6-[(E)-3-[4-(trifluoromethoxy)phenyl]prop-2-enoyl]-1,3,3a,4,5,7,8,8a-octahydropyrrolo[3,4-d]azepine-2-carbonyl]-6,7-dihydro-4H-imidazo[4,5-c]pyridine-1,5-dicarboxylate
CID 118271180
(E)-1-[(3aS,6aS)-5-(1-benzylpiperidine-3-carbonyl)-2,3,3a,4,6,6a-hexahydropyrrolo[2,3-c]pyrrol-1-yl]-3-[4-(trifluoromethoxy)phenyl]prop-2-en-1-one
CID 171685176
(E)-1-[5-(2H-benzotriazole-5-carbonyl)-3,3a,4,6,7,7a-hexahydro-1H-pyrrolo[3,4-c]pyridin-2-yl]-3-[3-chloro-5-(trifluoromethoxy)phenyl]prop-2-en-1-one
CID 118555929
(E)-1-(4-phenylpiperazin-1-yl)-3-[4-(trifluoromethoxy)phenyl]prop-2-en-1-one
CID 8713575
(E)-1-[4-(pyridin-4-ylmethyl)piperazin-1-yl]-3-[4-(trifluoromethoxy)phenyl]prop-2-en-1-one
CID 31370429

Frequently Asked Questions

What is the IUPAC name of (E)-1-[(3aS,8aR)-2-(4,5,6,7-tetrahydro-2H-benzotriazole-5-carbonyl)-1,3,3a,4,5,7,8,8a-octahydropyrrolo[3,4-d]azepin-6-yl]-3-[4-(trifluoromethoxy)phenyl]prop-2-en-1-one?
The IUPAC name of (E)-1-[(3aS,8aR)-2-(4,5,6,7-tetrahydro-2H-benzotriazole-5-carbonyl)-1,3,3a,4,5,7,8,8a-octahydropyrrolo[3,4-d]azepin-6-yl]-3-[4-(trifluoromethoxy)phenyl]prop-2-en-1-one (CID 118269967) is (E)-1-[(3aS,8aR)-2-(4,5,6,7-tetrahydro-2H-benzotriazole-5-carbonyl)-1,3,3a,4,5,7,8,8a-octahydropyrrolo[3,4-d]azepin-6-yl]-3-[4-(trifluoromethoxy)phenyl]prop-2-en-1-one.
What is the SMILES notation for (E)-1-[(3aS,8aR)-2-(4,5,6,7-tetrahydro-2H-benzotriazole-5-carbonyl)-1,3,3a,4,5,7,8,8a-octahydropyrrolo[3,4-d]azepin-6-yl]-3-[4-(trifluoromethoxy)phenyl]prop-2-en-1-one?
The canonical SMILES for (E)-1-[(3aS,8aR)-2-(4,5,6,7-tetrahydro-2H-benzotriazole-5-carbonyl)-1,3,3a,4,5,7,8,8a-octahydropyrrolo[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[C@@H]2CN(C(=O)C3CCc4n[nH]nc4C3)C[C@@H]2CC1.
What is the InChIKey of (E)-1-[(3aS,8aR)-2-(4,5,6,7-tetrahydro-2H-benzotriazole-5-carbonyl)-1,3,3a,4,5,7,8,8a-octahydropyrrolo[3,4-d]azepin-6-yl]-3-[4-(trifluoromethoxy)phenyl]prop-2-en-1-one?
The InChIKey is VTBKQXLQPRMVAZ-SGOLDEAFSA-N. The full InChI is InChI=1S/C25H28F3N5O3/c26-25(27,28)36-20-5-1-16(2-6-20)3-8-23(34)32-11-9-18-14-33(15-19(18)10-12-32)24(35)17-4-7-21-22(13-17)30-31-29-21/h1-3,5-6,8,17-19H,4,7,9-15H2,(H,29,30,31)/b8-3+/t17?,18-,19+.
What are the key properties of (E)-1-[(3aS,8aR)-2-(4,5,6,7-tetrahydro-2H-benzotriazole-5-carbonyl)-1,3,3a,4,5,7,8,8a-octahydropyrrolo[3,4-d]azepin-6-yl]-3-[4-(trifluoromethoxy)phenyl]prop-2-en-1-one?
(E)-1-[(3aS,8aR)-2-(4,5,6,7-tetrahydro-2H-benzotriazole-5-carbonyl)-1,3,3a,4,5,7,8,8a-octahydropyrrolo[3,4-d]azepin-6-yl]-3-[4-(trifluoromethoxy)phenyl]prop-2-en-1-one has a molecular weight of 503.53 g/mol, XLogP of 3.22, 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-(4,5,6,7-tetrahydro-2H-benzotriazole-5-carbonyl)-1,3,3a,4,5,7,8,8a-octahydropyrrolo[3,4-d]azepin-6-yl]-3-[4-(trifluoromethoxy)phenyl]prop-2-en-1-one is sourced from PubChem (CID 118269967), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).