(5aR,10bS)-9-(3-fluorophenyl)sulfonyl-4-methyl-1,2,3,4,5,5a,6,10b-octahydroazepino[4,5-b]indole;(5aR,10bS)-9-(3-fluorophenyl)sulfonyl-5-methyl-1,2,3,4,5,5a,6,10b-octahydroazepino[4,5-b]indole

C38H42F2N4O4S2 — CID 158220538

IUPAC(5aR,10bS)-9-(3-fluorophenyl)sulfonyl-4-methyl-1,2,3,4,5,5a,6,10b-octahydroazepino[4,5-b]indole;(5aR,10bS)-9-(3-fluorophenyl)sulfonyl-5-methyl-1,2,3,4,5,5a,6,10b-octahydroazepino[4,5-b]indole
SMILESCC1CNCC[C@H]2c3cc(S(=O)(=O)c4cccc(F)c4)ccc3N[C@@H]12.CC1C[C@H]2Nc3ccc(S(=O)(=O)c4cccc(F)c4)cc3[C@@H]2CCN1
InChIInChI=1S/2C19H21FN2O2S/c1-12-11-21-8-7-16-17-10-15(5-6-18(17)22-19(12)16)25(23,24)14-4-2-3-13(20)9-14;1-12-9-19-16(7-8-21-12)17-11-15(5-6-18(17)22-19)25(23,24)14-4-2-3-13(20)10-14/h2-6,9-10,12,16,19,21-22H,7-8,11H2,1H3;2-6,10-12,16,19,21-22H,7-9H2,1H3/t12?,16-,19-;12?,16-,19+/m00/s1
InChIKeyGDEMPUVJBDBGCY-XUYBSTTNSA-N
MW720.91 g/mol
LogP6.47
Rot. Bonds4

About (5aR,10bS)-9-(3-fluorophenyl)sulfonyl-4-methyl-1,2,3,4,5,5a,6,10b-octahydroazepino[4,5-b]indole;(5aR,10bS)-9-(3-fluorophenyl)sulfonyl-5-methyl-1,2,3,4,5,5a,6,10b-octahydroazepino[4,5-b]indole

(5aR,10bS)-9-(3-fluorophenyl)sulfonyl-4-methyl-1,2,3,4,5,5a,6,10b-octahydroazepino[4,5-b]indole;(5aR,10bS)-9-(3-fluorophenyl)sulfonyl-5-methyl-1,2,3,4,5,5a,6,10b-octahydroazepino[4,5-b]indole (PubChem CID 158220538) has the molecular formula C38H42F2N4O4S2 and a molecular weight of 720.91 g/mol. Its IUPAC name is (5aR,10bS)-9-(3-fluorophenyl)sulfonyl-4-methyl-1,2,3,4,5,5a,6,10b-octahydroazepino[4,5-b]indole;(5aR,10bS)-9-(3-fluorophenyl)sulfonyl-5-methyl-1,2,3,4,5,5a,6,10b-octahydroazepino[4,5-b]indole.

Molecular Properties

Compound Name(5aR,10bS)-9-(3-fluorophenyl)sulfonyl-4-methyl-1,2,3,4,5,5a,6,10b-octahydroazepino[4,5-b]indole;(5aR,10bS)-9-(3-fluorophenyl)sulfonyl-5-methyl-1,2,3,4,5,5a,6,10b-octahydroazepino[4,5-b]indole
PubChem CID158220538
Molecular FormulaC38H42F2N4O4S2
Molecular Weight720.91 g/mol
Exact Mass720.26
IUPAC Name(5aR,10bS)-9-(3-fluorophenyl)sulfonyl-4-methyl-1,2,3,4,5,5a,6,10b-octahydroazepino[4,5-b]indole;(5aR,10bS)-9-(3-fluorophenyl)sulfonyl-5-methyl-1,2,3,4,5,5a,6,10b-octahydroazepino[4,5-b]indole
SMILESCC1CNCC[C@H]2c3cc(S(=O)(=O)c4cccc(F)c4)ccc3N[C@@H]12.CC1C[C@H]2Nc3ccc(S(=O)(=O)c4cccc(F)c4)cc3[C@@H]2CCN1
InChIInChI=1S/2C19H21FN2O2S/c1-12-11-21-8-7-16-17-10-15(5-6-18(17)22-19(12)16)25(23,24)14-4-2-3-13(20)9-14;1-12-9-19-16(7-8-21-12)17-11-15(5-6-18(17)22-19)25(23,24)14-4-2-3-13(20)10-14/h2-6,9-10,12,16,19,21-22H,7-8,11H2,1H3;2-6,10-12,16,19,21-22H,7-9H2,1H3/t12?,16-,19-;12?,16-,19+/m00/s1
InChIKeyGDEMPUVJBDBGCY-XUYBSTTNSA-N
XLogP6.47
TPSA116.40 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms50
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500720.91
LogP ≤ 56.47
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

Analyze (5aR,10bS)-9-(3-fluorophenyl)sulfonyl-4-methyl-1,2,3,4,5,5a,6,10b-octahydroazepino[4,5-b]indole;(5aR,10bS)-9-(3-fluorophenyl)sulfonyl-5-methyl-1,2,3,4,5,5a,6,10b-octahydroazepino[4,5-b]indole with MolForge

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Related Compounds

(5aS,10bR)-9-(benzenesulfonyl)-1,5-dimethyl-1,2,3,4,5,5a,6,10b-octahydroazepino[4,5-b]indole;(5aS,10bR)-9-(benzenesulfonyl)-2,4-dimethyl-1,2,3,4,5,5a,6,10b-octahydroazepino[4,5-b]indole
CID 162082155
(5aR,10bR)-9-(3-methylphenyl)sulfonyl-1,2,3,4,5,5a,6,10b-octahydroazepino[4,5-b]indole;(5aR,10bR)-9-(4-methylphenyl)sulfonyl-1,2,3,4,5,5a,6,10b-octahydroazepino[4,5-b]indole
CID 158178543
(5aR,10bR)-9-(3-methoxyphenyl)sulfonyl-1,2,3,4,5,5a,6,10b-octahydroazepino[4,5-b]indole;(5aR,10bR)-9-(4-methoxyphenyl)sulfonyl-1,2,3,4,5,5a,6,10b-octahydroazepino[4,5-b]indole
CID 159041465
5-(3-fluorophenyl)sulfonyl-2-pyrrolidin-3-ylphenol
CID 24984171
(5aR,10bS)-9-(benzenesulfonyl)-3-ethyl-2,4,5,5a,6,10b-hexahydro-1H-azepino[4,5-b]indole;(5aR,10bS)-3-ethyl-9-(4-fluorophenyl)sulfonyl-2,4,5,5a,6,10b-hexahydro-1H-azepino[4,5-b]indole
CID 160622643
3-fluoro-N-(4-methylpiperidin-3-yl)benzenesulfonamide;hydrochloride
CID 120722663
7-(3,5-difluorophenyl)sulfonyl-1,2,3,4,4a,9a-hexahydro-[1]benzofuro[2,3-c]pyridine
CID 76535876
4-(2,4-difluorophenyl)-3-methylpiperidine
CID 66279713
2-(benzenesulfonyl)-3-(3-fluorophenyl)pyrrolidine
CID 174374754
4-(4-fluoro-2-methylphenyl)-3-methylpiperidine
CID 66277962
3-fluoro-N-[(3R)-pyrrolidin-3-yl]benzenesulfonamide
CID 79685503
(3R,4R)-4-[4-fluoro-2-(trifluoromethyl)phenyl]-3-methylpiperidine
CID 69231558

Frequently Asked Questions

What is the IUPAC name of (5aR,10bS)-9-(3-fluorophenyl)sulfonyl-4-methyl-1,2,3,4,5,5a,6,10b-octahydroazepino[4,5-b]indole;(5aR,10bS)-9-(3-fluorophenyl)sulfonyl-5-methyl-1,2,3,4,5,5a,6,10b-octahydroazepino[4,5-b]indole?
The IUPAC name of (5aR,10bS)-9-(3-fluorophenyl)sulfonyl-4-methyl-1,2,3,4,5,5a,6,10b-octahydroazepino[4,5-b]indole;(5aR,10bS)-9-(3-fluorophenyl)sulfonyl-5-methyl-1,2,3,4,5,5a,6,10b-octahydroazepino[4,5-b]indole (CID 158220538) is (5aR,10bS)-9-(3-fluorophenyl)sulfonyl-4-methyl-1,2,3,4,5,5a,6,10b-octahydroazepino[4,5-b]indole;(5aR,10bS)-9-(3-fluorophenyl)sulfonyl-5-methyl-1,2,3,4,5,5a,6,10b-octahydroazepino[4,5-b]indole.
What is the SMILES notation for (5aR,10bS)-9-(3-fluorophenyl)sulfonyl-4-methyl-1,2,3,4,5,5a,6,10b-octahydroazepino[4,5-b]indole;(5aR,10bS)-9-(3-fluorophenyl)sulfonyl-5-methyl-1,2,3,4,5,5a,6,10b-octahydroazepino[4,5-b]indole?
The canonical SMILES for (5aR,10bS)-9-(3-fluorophenyl)sulfonyl-4-methyl-1,2,3,4,5,5a,6,10b-octahydroazepino[4,5-b]indole;(5aR,10bS)-9-(3-fluorophenyl)sulfonyl-5-methyl-1,2,3,4,5,5a,6,10b-octahydroazepino[4,5-b]indole is CC1CNCC[C@H]2c3cc(S(=O)(=O)c4cccc(F)c4)ccc3N[C@@H]12.CC1C[C@H]2Nc3ccc(S(=O)(=O)c4cccc(F)c4)cc3[C@@H]2CCN1.
What is the InChIKey of (5aR,10bS)-9-(3-fluorophenyl)sulfonyl-4-methyl-1,2,3,4,5,5a,6,10b-octahydroazepino[4,5-b]indole;(5aR,10bS)-9-(3-fluorophenyl)sulfonyl-5-methyl-1,2,3,4,5,5a,6,10b-octahydroazepino[4,5-b]indole?
The InChIKey is GDEMPUVJBDBGCY-XUYBSTTNSA-N. The full InChI is InChI=1S/2C19H21FN2O2S/c1-12-11-21-8-7-16-17-10-15(5-6-18(17)22-19(12)16)25(23,24)14-4-2-3-13(20)9-14;1-12-9-19-16(7-8-21-12)17-11-15(5-6-18(17)22-19)25(23,24)14-4-2-3-13(20)10-14/h2-6,9-10,12,16,19,21-22H,7-8,11H2,1H3;2-6,10-12,16,19,21-22H,7-9H2,1H3/t12?,16-,19-;12?,16-,19+/m00/s1.
What are the key properties of (5aR,10bS)-9-(3-fluorophenyl)sulfonyl-4-methyl-1,2,3,4,5,5a,6,10b-octahydroazepino[4,5-b]indole;(5aR,10bS)-9-(3-fluorophenyl)sulfonyl-5-methyl-1,2,3,4,5,5a,6,10b-octahydroazepino[4,5-b]indole?
(5aR,10bS)-9-(3-fluorophenyl)sulfonyl-4-methyl-1,2,3,4,5,5a,6,10b-octahydroazepino[4,5-b]indole;(5aR,10bS)-9-(3-fluorophenyl)sulfonyl-5-methyl-1,2,3,4,5,5a,6,10b-octahydroazepino[4,5-b]indole has a molecular weight of 720.91 g/mol, XLogP of 6.47, 4 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (5aR,10bS)-9-(3-fluorophenyl)sulfonyl-4-methyl-1,2,3,4,5,5a,6,10b-octahydroazepino[4,5-b]indole;(5aR,10bS)-9-(3-fluorophenyl)sulfonyl-5-methyl-1,2,3,4,5,5a,6,10b-octahydroazepino[4,5-b]indole is sourced from PubChem (CID 158220538), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).