(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

C23H27F3N6O3 — CID 139458295

IUPAC(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
SMILESO=C(/C=C/c1ccc(OC(F)(F)F)cc1)N1CCC2CN(C(=O)NCCc3cn[nH]n3)C[C@H]2CC1
InChIInChI=1S/C23H27F3N6O3/c24-23(25,26)35-20-4-1-16(2-5-20)3-6-21(33)31-11-8-17-14-32(15-18(17)9-12-31)22(34)27-10-7-19-13-28-30-29-19/h1-6,13,17-18H,7-12,14-15H2,(H,27,34)(H,28,29,30)/b6-3+/t17-,18?/m1/s1
InChIKeyJZZUKJOKTSICNE-YAELYWCXSA-N
MW492.50 g/mol
LogP2.84
Rot. Bonds6

About (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

(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 (PubChem CID 139458295) has the molecular formula C23H27F3N6O3 and a molecular weight of 492.50 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID139458295
Molecular FormulaC23H27F3N6O3
Molecular Weight492.50 g/mol
Exact Mass492.21
IUPAC Name(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
SMILESO=C(/C=C/c1ccc(OC(F)(F)F)cc1)N1CCC2CN(C(=O)NCCc3cn[nH]n3)C[C@H]2CC1
InChIInChI=1S/C23H27F3N6O3/c24-23(25,26)35-20-4-1-16(2-5-20)3-6-21(33)31-11-8-17-14-32(15-18(17)9-12-31)22(34)27-10-7-19-13-28-30-29-19/h1-6,13,17-18H,7-12,14-15H2,(H,27,34)(H,28,29,30)/b6-3+/t17-,18?/m1/s1
InChIKeyJZZUKJOKTSICNE-YAELYWCXSA-N
XLogP2.84
TPSA103.45 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500492.50
LogP ≤ 52.84
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze (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 with MolForge

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Related Compounds

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
(3aR,8aS)-N-[2-(2H-triazol-4-yl)ethyl]-6-[3-[4-(trifluoromethoxy)phenyl]propanoyl]-1,3,3a,4,5,7,8,8a-octahydropyrrolo[3,4-d]azepine-2-carboxamide
CID 118568428
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
(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
(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
(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
(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-(4-phenylpiperazin-1-yl)-3-[4-(trifluoromethoxy)phenyl]prop-2-en-1-one
CID 8713575
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-[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
(3S)-1-N-[2-[4-(trifluoromethoxy)phenyl]ethyl]pyrrolidine-1,3-dicarboxamide
CID 94109320

Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is O=C(/C=C/c1ccc(OC(F)(F)F)cc1)N1CCC2CN(C(=O)NCCc3cn[nH]n3)C[C@H]2CC1.
What is the InChIKey of (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?
The InChIKey is JZZUKJOKTSICNE-YAELYWCXSA-N. The full InChI is InChI=1S/C23H27F3N6O3/c24-23(25,26)35-20-4-1-16(2-5-20)3-6-21(33)31-11-8-17-14-32(15-18(17)9-12-31)22(34)27-10-7-19-13-28-30-29-19/h1-6,13,17-18H,7-12,14-15H2,(H,27,34)(H,28,29,30)/b6-3+/t17-,18?/m1/s1.
What are the key properties of (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?
(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 has a molecular weight of 492.50 g/mol, XLogP of 2.84, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (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 is sourced from PubChem (CID 139458295), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).