(5aS,10bS)-9-(4-fluorophenyl)sulfonyl-3-methyl-2,4,5,5a,6,10b-hexahydro-1H-azepino[4,5-b]indole

C19H21FN2O2S — CID 10109176

IUPAC(5aS,10bS)-9-(4-fluorophenyl)sulfonyl-3-methyl-2,4,5,5a,6,10b-hexahydro-1H-azepino[4,5-b]indole
SMILESCN1CC[C@@H]2Nc3ccc(S(=O)(=O)c4ccc(F)cc4)cc3[C@@H]2CC1
InChIInChI=1S/C19H21FN2O2S/c1-22-10-8-16-17-12-15(6-7-18(17)21-19(16)9-11-22)25(23,24)14-4-2-13(20)3-5-14/h2-7,12,16,19,21H,8-11H2,1H3/t16-,19-/m0/s1
InChIKeyWZMFDKHGHZLVIU-LPHOPBHVSA-N
MW360.45 g/mol
LogP3.26
Rot. Bonds2

About (5aS,10bS)-9-(4-fluorophenyl)sulfonyl-3-methyl-2,4,5,5a,6,10b-hexahydro-1H-azepino[4,5-b]indole

(5aS,10bS)-9-(4-fluorophenyl)sulfonyl-3-methyl-2,4,5,5a,6,10b-hexahydro-1H-azepino[4,5-b]indole (PubChem CID 10109176) has the molecular formula C19H21FN2O2S and a molecular weight of 360.45 g/mol. Its IUPAC name is (5aS,10bS)-9-(4-fluorophenyl)sulfonyl-3-methyl-2,4,5,5a,6,10b-hexahydro-1H-azepino[4,5-b]indole.

Molecular Properties

Compound Name(5aS,10bS)-9-(4-fluorophenyl)sulfonyl-3-methyl-2,4,5,5a,6,10b-hexahydro-1H-azepino[4,5-b]indole
PubChem CID10109176
Molecular FormulaC19H21FN2O2S
Molecular Weight360.45 g/mol
Exact Mass360.13
IUPAC Name(5aS,10bS)-9-(4-fluorophenyl)sulfonyl-3-methyl-2,4,5,5a,6,10b-hexahydro-1H-azepino[4,5-b]indole
SMILESCN1CC[C@@H]2Nc3ccc(S(=O)(=O)c4ccc(F)cc4)cc3[C@@H]2CC1
InChIInChI=1S/C19H21FN2O2S/c1-22-10-8-16-17-12-15(6-7-18(17)21-19(16)9-11-22)25(23,24)14-4-2-13(20)3-5-14/h2-7,12,16,19,21H,8-11H2,1H3/t16-,19-/m0/s1
InChIKeyWZMFDKHGHZLVIU-LPHOPBHVSA-N
XLogP3.26
TPSA49.41 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500360.45
LogP ≤ 53.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (5aS,10bS)-9-(4-fluorophenyl)sulfonyl-3-methyl-2,4,5,5a,6,10b-hexahydro-1H-azepino[4,5-b]indole?
The IUPAC name of (5aS,10bS)-9-(4-fluorophenyl)sulfonyl-3-methyl-2,4,5,5a,6,10b-hexahydro-1H-azepino[4,5-b]indole (CID 10109176) is (5aS,10bS)-9-(4-fluorophenyl)sulfonyl-3-methyl-2,4,5,5a,6,10b-hexahydro-1H-azepino[4,5-b]indole.
What is the SMILES notation for (5aS,10bS)-9-(4-fluorophenyl)sulfonyl-3-methyl-2,4,5,5a,6,10b-hexahydro-1H-azepino[4,5-b]indole?
The canonical SMILES for (5aS,10bS)-9-(4-fluorophenyl)sulfonyl-3-methyl-2,4,5,5a,6,10b-hexahydro-1H-azepino[4,5-b]indole is CN1CC[C@@H]2Nc3ccc(S(=O)(=O)c4ccc(F)cc4)cc3[C@@H]2CC1.
What is the InChIKey of (5aS,10bS)-9-(4-fluorophenyl)sulfonyl-3-methyl-2,4,5,5a,6,10b-hexahydro-1H-azepino[4,5-b]indole?
The InChIKey is WZMFDKHGHZLVIU-LPHOPBHVSA-N. The full InChI is InChI=1S/C19H21FN2O2S/c1-22-10-8-16-17-12-15(6-7-18(17)21-19(16)9-11-22)25(23,24)14-4-2-13(20)3-5-14/h2-7,12,16,19,21H,8-11H2,1H3/t16-,19-/m0/s1.
What are the key properties of (5aS,10bS)-9-(4-fluorophenyl)sulfonyl-3-methyl-2,4,5,5a,6,10b-hexahydro-1H-azepino[4,5-b]indole?
(5aS,10bS)-9-(4-fluorophenyl)sulfonyl-3-methyl-2,4,5,5a,6,10b-hexahydro-1H-azepino[4,5-b]indole has a molecular weight of 360.45 g/mol, XLogP of 3.26, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (5aS,10bS)-9-(4-fluorophenyl)sulfonyl-3-methyl-2,4,5,5a,6,10b-hexahydro-1H-azepino[4,5-b]indole is sourced from PubChem (CID 10109176), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).