(3aR,10bS)-5-(3-fluorophenyl)sulfonyl-2-[(4-methoxyphenyl)methyl]-1,3,3a,4,6,10b-hexahydropyrrolo[3,4-d][2]benzazepine

C26H27FN2O3S — CID 66821278

IUPAC(3aR,10bS)-5-(3-fluorophenyl)sulfonyl-2-[(4-methoxyphenyl)methyl]-1,3,3a,4,6,10b-hexahydropyrrolo[3,4-d][2]benzazepine
SMILESCOc1ccc(CN2C[C@@H]3CN(S(=O)(=O)c4cccc(F)c4)Cc4ccccc4[C@H]3C2)cc1
InChIInChI=1S/C26H27FN2O3S/c1-32-23-11-9-19(10-12-23)14-28-15-21-17-29(33(30,31)24-7-4-6-22(27)13-24)16-20-5-2-3-8-25(20)26(21)18-28/h2-13,21,26H,14-18H2,1H3/t21-,26+/m1/s1
InChIKeyBYPGXQIEDARTLA-RLWLMLJZSA-N
MW466.58 g/mol
LogP4.25
Rot. Bonds5

About (3aR,10bS)-5-(3-fluorophenyl)sulfonyl-2-[(4-methoxyphenyl)methyl]-1,3,3a,4,6,10b-hexahydropyrrolo[3,4-d][2]benzazepine

(3aR,10bS)-5-(3-fluorophenyl)sulfonyl-2-[(4-methoxyphenyl)methyl]-1,3,3a,4,6,10b-hexahydropyrrolo[3,4-d][2]benzazepine (PubChem CID 66821278) has the molecular formula C26H27FN2O3S and a molecular weight of 466.58 g/mol. Its IUPAC name is (3aR,10bS)-5-(3-fluorophenyl)sulfonyl-2-[(4-methoxyphenyl)methyl]-1,3,3a,4,6,10b-hexahydropyrrolo[3,4-d][2]benzazepine.

Molecular Properties

Compound Name(3aR,10bS)-5-(3-fluorophenyl)sulfonyl-2-[(4-methoxyphenyl)methyl]-1,3,3a,4,6,10b-hexahydropyrrolo[3,4-d][2]benzazepine
PubChem CID66821278
Molecular FormulaC26H27FN2O3S
Molecular Weight466.58 g/mol
Exact Mass466.17
IUPAC Name(3aR,10bS)-5-(3-fluorophenyl)sulfonyl-2-[(4-methoxyphenyl)methyl]-1,3,3a,4,6,10b-hexahydropyrrolo[3,4-d][2]benzazepine
SMILESCOc1ccc(CN2C[C@@H]3CN(S(=O)(=O)c4cccc(F)c4)Cc4ccccc4[C@H]3C2)cc1
InChIInChI=1S/C26H27FN2O3S/c1-32-23-11-9-19(10-12-23)14-28-15-21-17-29(33(30,31)24-7-4-6-22(27)13-24)16-20-5-2-3-8-25(20)26(21)18-28/h2-13,21,26H,14-18H2,1H3/t21-,26+/m1/s1
InChIKeyBYPGXQIEDARTLA-RLWLMLJZSA-N
XLogP4.25
TPSA49.85 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500466.58
LogP ≤ 54.25
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze (3aR,10bS)-5-(3-fluorophenyl)sulfonyl-2-[(4-methoxyphenyl)methyl]-1,3,3a,4,6,10b-hexahydropyrrolo[3,4-d][2]benzazepine with MolForge

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Frequently Asked Questions

What is the IUPAC name of (3aR,10bS)-5-(3-fluorophenyl)sulfonyl-2-[(4-methoxyphenyl)methyl]-1,3,3a,4,6,10b-hexahydropyrrolo[3,4-d][2]benzazepine?
The IUPAC name of (3aR,10bS)-5-(3-fluorophenyl)sulfonyl-2-[(4-methoxyphenyl)methyl]-1,3,3a,4,6,10b-hexahydropyrrolo[3,4-d][2]benzazepine (CID 66821278) is (3aR,10bS)-5-(3-fluorophenyl)sulfonyl-2-[(4-methoxyphenyl)methyl]-1,3,3a,4,6,10b-hexahydropyrrolo[3,4-d][2]benzazepine.
What is the SMILES notation for (3aR,10bS)-5-(3-fluorophenyl)sulfonyl-2-[(4-methoxyphenyl)methyl]-1,3,3a,4,6,10b-hexahydropyrrolo[3,4-d][2]benzazepine?
The canonical SMILES for (3aR,10bS)-5-(3-fluorophenyl)sulfonyl-2-[(4-methoxyphenyl)methyl]-1,3,3a,4,6,10b-hexahydropyrrolo[3,4-d][2]benzazepine is COc1ccc(CN2C[C@@H]3CN(S(=O)(=O)c4cccc(F)c4)Cc4ccccc4[C@H]3C2)cc1.
What is the InChIKey of (3aR,10bS)-5-(3-fluorophenyl)sulfonyl-2-[(4-methoxyphenyl)methyl]-1,3,3a,4,6,10b-hexahydropyrrolo[3,4-d][2]benzazepine?
The InChIKey is BYPGXQIEDARTLA-RLWLMLJZSA-N. The full InChI is InChI=1S/C26H27FN2O3S/c1-32-23-11-9-19(10-12-23)14-28-15-21-17-29(33(30,31)24-7-4-6-22(27)13-24)16-20-5-2-3-8-25(20)26(21)18-28/h2-13,21,26H,14-18H2,1H3/t21-,26+/m1/s1.
What are the key properties of (3aR,10bS)-5-(3-fluorophenyl)sulfonyl-2-[(4-methoxyphenyl)methyl]-1,3,3a,4,6,10b-hexahydropyrrolo[3,4-d][2]benzazepine?
(3aR,10bS)-5-(3-fluorophenyl)sulfonyl-2-[(4-methoxyphenyl)methyl]-1,3,3a,4,6,10b-hexahydropyrrolo[3,4-d][2]benzazepine has a molecular weight of 466.58 g/mol, XLogP of 4.25, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3aR,10bS)-5-(3-fluorophenyl)sulfonyl-2-[(4-methoxyphenyl)methyl]-1,3,3a,4,6,10b-hexahydropyrrolo[3,4-d][2]benzazepine is sourced from PubChem (CID 66821278), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).