(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

C26H30F3N3O5 — CID 171932675

IUPAC(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
SMILESO=C1N[C@H]2CC[C@H](C(=O)N3C[C@@H]4CCN(C(=O)/C=C/c5ccc(OC(F)(F)F)cc5)CC[C@H]4C3)CC2O1
InChIInChI=1S/C26H30F3N3O5/c27-26(28,29)37-20-5-1-16(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)36-25(35)30-21/h1-3,5-6,8,17-19,21-22H,4,7,9-15H2,(H,30,35)/b8-3+/t17-,18-,19-,21-,22?/m0/s1
InChIKeyDZVJLOYQTSXIAE-DOLVBUPPSA-N
MW521.54 g/mol
LogP3.57
Rot. Bonds4

About (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

(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 (PubChem CID 171932675) has the molecular formula C26H30F3N3O5 and a molecular weight of 521.54 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID171932675
Molecular FormulaC26H30F3N3O5
Molecular Weight521.54 g/mol
Exact Mass521.21
IUPAC Name(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
SMILESO=C1N[C@H]2CC[C@H](C(=O)N3C[C@@H]4CCN(C(=O)/C=C/c5ccc(OC(F)(F)F)cc5)CC[C@H]4C3)CC2O1
InChIInChI=1S/C26H30F3N3O5/c27-26(28,29)37-20-5-1-16(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)36-25(35)30-21/h1-3,5-6,8,17-19,21-22H,4,7,9-15H2,(H,30,35)/b8-3+/t17-,18-,19-,21-,22?/m0/s1
InChIKeyDZVJLOYQTSXIAE-DOLVBUPPSA-N
XLogP3.57
TPSA88.18 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500521.54
LogP ≤ 53.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze (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 with MolForge

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Related Compounds

(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
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-[(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
(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
(E)-1-[(3aS,8aR)-2-(2,3,3a,4,5,6,7,7a-octahydro-1H-benzotriazole-5-carbonyl)-1,3,3a,4,5,7,8,8a-octahydropyrrolo[3,4-d]azepin-6-yl]-3-(3,4-dichlorophenyl)prop-2-en-1-one
CID 155802922
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
(3aR,7aR)-5-[(3aS,6aS)-2-[3-[4-(trifluoromethoxy)phenyl]propanoyl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole-5-carbonyl]-1,3a,4,6,7,7a-hexahydro-[1,3]oxazolo[5,4-c]pyridin-2-one
CID 118555867
(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-(4-phenylpiperazin-1-yl)-3-[4-(trifluoromethoxy)phenyl]prop-2-en-1-one
CID 8713575

Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is O=C1N[C@H]2CC[C@H](C(=O)N3C[C@@H]4CCN(C(=O)/C=C/c5ccc(OC(F)(F)F)cc5)CC[C@H]4C3)CC2O1.
What is the InChIKey of (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?
The InChIKey is DZVJLOYQTSXIAE-DOLVBUPPSA-N. The full InChI is InChI=1S/C26H30F3N3O5/c27-26(28,29)37-20-5-1-16(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)36-25(35)30-21/h1-3,5-6,8,17-19,21-22H,4,7,9-15H2,(H,30,35)/b8-3+/t17-,18-,19-,21-,22?/m0/s1.
What are the key properties of (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?
(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 has a molecular weight of 521.54 g/mol, XLogP of 3.57, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (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 is sourced from PubChem (CID 171932675), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).