(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-methoxyphenyl)prop-2-en-1-one

C25H27N5O3 — CID 118271143

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-methoxyphenyl)prop-2-en-1-one
SMILESCOc1ccc(/C=C/C(=O)N2CC[C@@H]3CN(C(=O)c4ccc5n[nH]nc5c4)C[C@@H]3CC2)cc1
InChIInChI=1S/C25H27N5O3/c1-33-21-6-2-17(3-7-21)4-9-24(31)29-12-10-19-15-30(16-20(19)11-13-29)25(32)18-5-8-22-23(14-18)27-28-26-22/h2-9,14,19-20H,10-13,15-16H2,1H3,(H,26,27,28)/b9-4+/t19-,20+
InChIKeyDGJKGXVDEUMDOT-YNVNCNJYSA-N
MW445.52 g/mol
LogP2.99
Rot. Bonds4

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-methoxyphenyl)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-methoxyphenyl)prop-2-en-1-one (PubChem CID 118271143) has the molecular formula C25H27N5O3 and a molecular weight of 445.52 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-methoxyphenyl)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-methoxyphenyl)prop-2-en-1-one
PubChem CID118271143
Molecular FormulaC25H27N5O3
Molecular Weight445.52 g/mol
Exact Mass445.21
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-methoxyphenyl)prop-2-en-1-one
SMILESCOc1ccc(/C=C/C(=O)N2CC[C@@H]3CN(C(=O)c4ccc5n[nH]nc5c4)C[C@@H]3CC2)cc1
InChIInChI=1S/C25H27N5O3/c1-33-21-6-2-17(3-7-21)4-9-24(31)29-12-10-19-15-30(16-20(19)11-13-29)25(32)18-5-8-22-23(14-18)27-28-26-22/h2-9,14,19-20H,10-13,15-16H2,1H3,(H,26,27,28)/b9-4+/t19-,20+
InChIKeyDGJKGXVDEUMDOT-YNVNCNJYSA-N
XLogP2.99
TPSA91.42 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500445.52
LogP ≤ 52.99
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-methoxyphenyl)prop-2-en-1-one with MolForge

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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-methoxyphenyl)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-methoxyphenyl)prop-2-en-1-one (CID 118271143) 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-methoxyphenyl)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-methoxyphenyl)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-methoxyphenyl)prop-2-en-1-one is COc1ccc(/C=C/C(=O)N2CC[C@@H]3CN(C(=O)c4ccc5n[nH]nc5c4)C[C@@H]3CC2)cc1.
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-methoxyphenyl)prop-2-en-1-one?
The InChIKey is DGJKGXVDEUMDOT-YNVNCNJYSA-N. The full InChI is InChI=1S/C25H27N5O3/c1-33-21-6-2-17(3-7-21)4-9-24(31)29-12-10-19-15-30(16-20(19)11-13-29)25(32)18-5-8-22-23(14-18)27-28-26-22/h2-9,14,19-20H,10-13,15-16H2,1H3,(H,26,27,28)/b9-4+/t19-,20+.
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-methoxyphenyl)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-methoxyphenyl)prop-2-en-1-one has a molecular weight of 445.52 g/mol, XLogP of 2.99, 4 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-methoxyphenyl)prop-2-en-1-one is sourced from PubChem (CID 118271143), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).