(2S,3aR,8aS)-1-[4-(3-aminopropoxy)benzoyl]-2-(4-fluorophenyl)-2,3,3a,4,6,7,8,8a-octahydropyrrolo[3,2-b]azepin-5-one

C24H28FN3O3 — CID 155984241

IUPAC(2S,3aR,8aS)-1-[4-(3-aminopropoxy)benzoyl]-2-(4-fluorophenyl)-2,3,3a,4,6,7,8,8a-octahydropyrrolo[3,2-b]azepin-5-one
SMILESNCCCOc1ccc(C(=O)N2[C@H](c3ccc(F)cc3)C[C@H]3NC(=O)CCC[C@@H]32)cc1
InChIInChI=1S/C24H28FN3O3/c25-18-9-5-16(6-10-18)22-15-20-21(3-1-4-23(29)27-20)28(22)24(30)17-7-11-19(12-8-17)31-14-2-13-26/h5-12,20-22H,1-4,13-15,26H2,(H,27,29)/t20-,21+,22+/m1/s1
InChIKeyGRKXRZHSNQGKME-FSSWDIPSSA-N
MW425.50 g/mol
LogP3.18
Rot. Bonds6

About (2S,3aR,8aS)-1-[4-(3-aminopropoxy)benzoyl]-2-(4-fluorophenyl)-2,3,3a,4,6,7,8,8a-octahydropyrrolo[3,2-b]azepin-5-one

(2S,3aR,8aS)-1-[4-(3-aminopropoxy)benzoyl]-2-(4-fluorophenyl)-2,3,3a,4,6,7,8,8a-octahydropyrrolo[3,2-b]azepin-5-one (PubChem CID 155984241) has the molecular formula C24H28FN3O3 and a molecular weight of 425.50 g/mol. Its IUPAC name is (2S,3aR,8aS)-1-[4-(3-aminopropoxy)benzoyl]-2-(4-fluorophenyl)-2,3,3a,4,6,7,8,8a-octahydropyrrolo[3,2-b]azepin-5-one.

Molecular Properties

Compound Name(2S,3aR,8aS)-1-[4-(3-aminopropoxy)benzoyl]-2-(4-fluorophenyl)-2,3,3a,4,6,7,8,8a-octahydropyrrolo[3,2-b]azepin-5-one
PubChem CID155984241
Molecular FormulaC24H28FN3O3
Molecular Weight425.50 g/mol
Exact Mass425.21
IUPAC Name(2S,3aR,8aS)-1-[4-(3-aminopropoxy)benzoyl]-2-(4-fluorophenyl)-2,3,3a,4,6,7,8,8a-octahydropyrrolo[3,2-b]azepin-5-one
SMILESNCCCOc1ccc(C(=O)N2[C@H](c3ccc(F)cc3)C[C@H]3NC(=O)CCC[C@@H]32)cc1
InChIInChI=1S/C24H28FN3O3/c25-18-9-5-16(6-10-18)22-15-20-21(3-1-4-23(29)27-20)28(22)24(30)17-7-11-19(12-8-17)31-14-2-13-26/h5-12,20-22H,1-4,13-15,26H2,(H,27,29)/t20-,21+,22+/m1/s1
InChIKeyGRKXRZHSNQGKME-FSSWDIPSSA-N
XLogP3.18
TPSA84.66 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500425.50
LogP ≤ 53.18
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze (2S,3aR,8aS)-1-[4-(3-aminopropoxy)benzoyl]-2-(4-fluorophenyl)-2,3,3a,4,6,7,8,8a-octahydropyrrolo[3,2-b]azepin-5-one with MolForge

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Related Compounds

[(2R,3aR,4R,5S,8aR)-4,5-dihydroxy-3a-methyl-2-phenyl-2,3,4,5,6,7,8,8a-octahydrocyclohepta[b]pyrrol-1-yl]-[4-(3-aminopropoxy)phenyl]methanone
CID 155984242
(2S,3aR,8aS)-2-(4-methoxyphenyl)-1-(2-pyridin-2-ylacetyl)-2,3,3a,4,6,7,8,8a-octahydropyrrolo[3,2-b]azepin-5-one
CID 110137465
(3S)-4-[4-(3-aminopropoxy)benzoyl]-3-(3-fluorophenyl)piperazin-2-one
CID 125168382
6-(4-butoxybenzoyl)piperidin-2-one
CID 54128984
3-(4-fluorophenoxy)propyl 1-(4-fluorobenzoyl)piperidine-4-carboxylate
CID 55309408
(2S,3aR,9aS)-2-(2-fluorophenyl)-1-(2-methoxyacetyl)-3,3a,4,6,7,8,9,9a-octahydro-2H-pyrrolo[3,2-b]azocin-5-one
CID 110137592
3-(4-fluorophenoxy)propyl carbamate
CID 154235028
[4-(3-aminopropoxy)phenyl]-[(3S,4S)-3-hydroxy-4-methoxypyrrolidin-1-yl]methanone
CID 118787188
1-[4-(2-methoxyethoxy)benzoyl]-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylic acid
CID 119169345
[1-[3-(4-fluorophenoxy)propyl]-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-4-yl] carbamate
CID 12685674
(3aS,9aR)-1-[4-(4-methoxyphenoxy)butanoyl]-3,3a,4,6,7,8,9,9a-octahydro-2H-pyrrolo[3,2-b]azocin-5-one
CID 110136786
1-[4-(3-aminopropoxy)piperidin-1-yl]-2-(4-fluorophenoxy)ethanone
CID 119661488

Frequently Asked Questions

What is the IUPAC name of (2S,3aR,8aS)-1-[4-(3-aminopropoxy)benzoyl]-2-(4-fluorophenyl)-2,3,3a,4,6,7,8,8a-octahydropyrrolo[3,2-b]azepin-5-one?
The IUPAC name of (2S,3aR,8aS)-1-[4-(3-aminopropoxy)benzoyl]-2-(4-fluorophenyl)-2,3,3a,4,6,7,8,8a-octahydropyrrolo[3,2-b]azepin-5-one (CID 155984241) is (2S,3aR,8aS)-1-[4-(3-aminopropoxy)benzoyl]-2-(4-fluorophenyl)-2,3,3a,4,6,7,8,8a-octahydropyrrolo[3,2-b]azepin-5-one.
What is the SMILES notation for (2S,3aR,8aS)-1-[4-(3-aminopropoxy)benzoyl]-2-(4-fluorophenyl)-2,3,3a,4,6,7,8,8a-octahydropyrrolo[3,2-b]azepin-5-one?
The canonical SMILES for (2S,3aR,8aS)-1-[4-(3-aminopropoxy)benzoyl]-2-(4-fluorophenyl)-2,3,3a,4,6,7,8,8a-octahydropyrrolo[3,2-b]azepin-5-one is NCCCOc1ccc(C(=O)N2[C@H](c3ccc(F)cc3)C[C@H]3NC(=O)CCC[C@@H]32)cc1.
What is the InChIKey of (2S,3aR,8aS)-1-[4-(3-aminopropoxy)benzoyl]-2-(4-fluorophenyl)-2,3,3a,4,6,7,8,8a-octahydropyrrolo[3,2-b]azepin-5-one?
The InChIKey is GRKXRZHSNQGKME-FSSWDIPSSA-N. The full InChI is InChI=1S/C24H28FN3O3/c25-18-9-5-16(6-10-18)22-15-20-21(3-1-4-23(29)27-20)28(22)24(30)17-7-11-19(12-8-17)31-14-2-13-26/h5-12,20-22H,1-4,13-15,26H2,(H,27,29)/t20-,21+,22+/m1/s1.
What are the key properties of (2S,3aR,8aS)-1-[4-(3-aminopropoxy)benzoyl]-2-(4-fluorophenyl)-2,3,3a,4,6,7,8,8a-octahydropyrrolo[3,2-b]azepin-5-one?
(2S,3aR,8aS)-1-[4-(3-aminopropoxy)benzoyl]-2-(4-fluorophenyl)-2,3,3a,4,6,7,8,8a-octahydropyrrolo[3,2-b]azepin-5-one has a molecular weight of 425.50 g/mol, XLogP of 3.18, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3aR,8aS)-1-[4-(3-aminopropoxy)benzoyl]-2-(4-fluorophenyl)-2,3,3a,4,6,7,8,8a-octahydropyrrolo[3,2-b]azepin-5-one is sourced from PubChem (CID 155984241), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).