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

C25H24F2N2O2S — CID 66820975

IUPAC(3aS,10bR)-2-[(4-fluorophenyl)methyl]-5-(3-fluorophenyl)sulfonyl-1,3,3a,4,6,10b-hexahydropyrrolo[3,4-d][2]benzazepine
SMILESO=S(=O)(c1cccc(F)c1)N1Cc2ccccc2[C@@H]2CN(Cc3ccc(F)cc3)C[C@H]2C1
InChIInChI=1S/C25H24F2N2O2S/c26-21-10-8-18(9-11-21)13-28-14-20-16-29(32(30,31)23-6-3-5-22(27)12-23)15-19-4-1-2-7-24(19)25(20)17-28/h1-12,20,25H,13-17H2/t20-,25+/m0/s1
InChIKeyPJCQUSQIEYFNOR-NBGIEHNGSA-N
MW454.54 g/mol
LogP4.38
Rot. Bonds4

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

(3aS,10bR)-2-[(4-fluorophenyl)methyl]-5-(3-fluorophenyl)sulfonyl-1,3,3a,4,6,10b-hexahydropyrrolo[3,4-d][2]benzazepine (PubChem CID 66820975) has the molecular formula C25H24F2N2O2S and a molecular weight of 454.54 g/mol. Its IUPAC name is (3aS,10bR)-2-[(4-fluorophenyl)methyl]-5-(3-fluorophenyl)sulfonyl-1,3,3a,4,6,10b-hexahydropyrrolo[3,4-d][2]benzazepine.

Molecular Properties

Compound Name(3aS,10bR)-2-[(4-fluorophenyl)methyl]-5-(3-fluorophenyl)sulfonyl-1,3,3a,4,6,10b-hexahydropyrrolo[3,4-d][2]benzazepine
PubChem CID66820975
Molecular FormulaC25H24F2N2O2S
Molecular Weight454.54 g/mol
Exact Mass454.15
IUPAC Name(3aS,10bR)-2-[(4-fluorophenyl)methyl]-5-(3-fluorophenyl)sulfonyl-1,3,3a,4,6,10b-hexahydropyrrolo[3,4-d][2]benzazepine
SMILESO=S(=O)(c1cccc(F)c1)N1Cc2ccccc2[C@@H]2CN(Cc3ccc(F)cc3)C[C@H]2C1
InChIInChI=1S/C25H24F2N2O2S/c26-21-10-8-18(9-11-21)13-28-14-20-16-29(32(30,31)23-6-3-5-22(27)12-23)15-19-4-1-2-7-24(19)25(20)17-28/h1-12,20,25H,13-17H2/t20-,25+/m0/s1
InChIKeyPJCQUSQIEYFNOR-NBGIEHNGSA-N
XLogP4.38
TPSA40.62 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500454.54
LogP ≤ 54.38
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

(3aR,10bS)-5-(3-fluorophenyl)sulfonyl-2-[(4-methoxyphenyl)methyl]-1,3,3a,4,6,10b-hexahydropyrrolo[3,4-d][2]benzazepine
CID 66821278
(3aR,10bS)-2-benzyl-5-(2,3-dichlorophenyl)sulfonyl-1,3,3a,4,6,10b-hexahydropyrrolo[3,4-d][2]benzazepine
CID 66821476
(3aS,10bR)-2-benzyl-5-(2-bromophenyl)sulfonyl-1,3,3a,4,6,10b-hexahydropyrrolo[3,4-d][2]benzazepine
CID 54672827
5-[(3-fluorophenyl)methyl]-2-[(4-fluorophenyl)methyl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole
CID 131658032
1-(3-fluorophenyl)sulfonyl-4-[(4-methylphenyl)methyl]piperazine;hydrochloride
CID 163331829
1-(3-fluorophenyl)sulfonyl-4-(naphthalen-2-ylmethyl)piperazine
CID 6734618
3-(benzenesulfonyl)-7-(3-fluorophenyl)sulfonyl-9-oxa-3,7-diazabicyclo[3.3.1]nonane
CID 53164994
1-[(6-chloro-3-pyridinyl)methyl]-4-(3-fluorophenyl)sulfonylpiperazine
CID 31035968
1-(3-fluorophenyl)sulfonyl-4-[[4-(trifluoromethoxy)phenyl]methyl]piperazine
CID 31774817
5-cyclopropylsulfonyl-2-[(3-fluorophenyl)methyl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole
CID 131643359
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CID 63400843
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Frequently Asked Questions

What is the IUPAC name of (3aS,10bR)-2-[(4-fluorophenyl)methyl]-5-(3-fluorophenyl)sulfonyl-1,3,3a,4,6,10b-hexahydropyrrolo[3,4-d][2]benzazepine?
The IUPAC name of (3aS,10bR)-2-[(4-fluorophenyl)methyl]-5-(3-fluorophenyl)sulfonyl-1,3,3a,4,6,10b-hexahydropyrrolo[3,4-d][2]benzazepine (CID 66820975) is (3aS,10bR)-2-[(4-fluorophenyl)methyl]-5-(3-fluorophenyl)sulfonyl-1,3,3a,4,6,10b-hexahydropyrrolo[3,4-d][2]benzazepine.
What is the SMILES notation for (3aS,10bR)-2-[(4-fluorophenyl)methyl]-5-(3-fluorophenyl)sulfonyl-1,3,3a,4,6,10b-hexahydropyrrolo[3,4-d][2]benzazepine?
The canonical SMILES for (3aS,10bR)-2-[(4-fluorophenyl)methyl]-5-(3-fluorophenyl)sulfonyl-1,3,3a,4,6,10b-hexahydropyrrolo[3,4-d][2]benzazepine is O=S(=O)(c1cccc(F)c1)N1Cc2ccccc2[C@@H]2CN(Cc3ccc(F)cc3)C[C@H]2C1.
What is the InChIKey of (3aS,10bR)-2-[(4-fluorophenyl)methyl]-5-(3-fluorophenyl)sulfonyl-1,3,3a,4,6,10b-hexahydropyrrolo[3,4-d][2]benzazepine?
The InChIKey is PJCQUSQIEYFNOR-NBGIEHNGSA-N. The full InChI is InChI=1S/C25H24F2N2O2S/c26-21-10-8-18(9-11-21)13-28-14-20-16-29(32(30,31)23-6-3-5-22(27)12-23)15-19-4-1-2-7-24(19)25(20)17-28/h1-12,20,25H,13-17H2/t20-,25+/m0/s1.
What are the key properties of (3aS,10bR)-2-[(4-fluorophenyl)methyl]-5-(3-fluorophenyl)sulfonyl-1,3,3a,4,6,10b-hexahydropyrrolo[3,4-d][2]benzazepine?
(3aS,10bR)-2-[(4-fluorophenyl)methyl]-5-(3-fluorophenyl)sulfonyl-1,3,3a,4,6,10b-hexahydropyrrolo[3,4-d][2]benzazepine has a molecular weight of 454.54 g/mol, XLogP of 4.38, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3aS,10bR)-2-[(4-fluorophenyl)methyl]-5-(3-fluorophenyl)sulfonyl-1,3,3a,4,6,10b-hexahydropyrrolo[3,4-d][2]benzazepine is sourced from PubChem (CID 66820975), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).