[(9bS)-7-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-1,2,3a,4,5,9b-hexahydrobenzo[e]indol-3-yl]-(3-methyl-1-oxo-1,4-thiazinan-4-yl)methanone

C21H23F7N2O2S — CID 166668778

IUPAC[(9bS)-7-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-1,2,3a,4,5,9b-hexahydrobenzo[e]indol-3-yl]-(3-methyl-1-oxo-1,4-thiazinan-4-yl)methanone
SMILESCC1CS(=O)CCN1C(=O)N1CC[C@H]2c3ccc(C(F)(C(F)(F)F)C(F)(F)F)cc3CCC21
InChIInChI=1S/C21H23F7N2O2S/c1-12-11-33(32)9-8-29(12)18(31)30-7-6-16-15-4-3-14(10-13(15)2-5-17(16)30)19(22,20(23,24)25)21(26,27)28/h3-4,10,12,16-17H,2,5-9,11H2,1H3/t12?,16-,17?,33?/m0/s1
InChIKeyLBVDZWOXIMPZNQ-GPQOVYPPSA-N
MW500.48 g/mol
LogP4.65
Rot. Bonds1

About [(9bS)-7-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-1,2,3a,4,5,9b-hexahydrobenzo[e]indol-3-yl]-(3-methyl-1-oxo-1,4-thiazinan-4-yl)methanone

[(9bS)-7-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-1,2,3a,4,5,9b-hexahydrobenzo[e]indol-3-yl]-(3-methyl-1-oxo-1,4-thiazinan-4-yl)methanone (PubChem CID 166668778) has the molecular formula C21H23F7N2O2S and a molecular weight of 500.48 g/mol. Its IUPAC name is [(9bS)-7-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-1,2,3a,4,5,9b-hexahydrobenzo[e]indol-3-yl]-(3-methyl-1-oxo-1,4-thiazinan-4-yl)methanone.

Molecular Properties

Compound Name[(9bS)-7-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-1,2,3a,4,5,9b-hexahydrobenzo[e]indol-3-yl]-(3-methyl-1-oxo-1,4-thiazinan-4-yl)methanone
PubChem CID166668778
Molecular FormulaC21H23F7N2O2S
Molecular Weight500.48 g/mol
Exact Mass500.14
IUPAC Name[(9bS)-7-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-1,2,3a,4,5,9b-hexahydrobenzo[e]indol-3-yl]-(3-methyl-1-oxo-1,4-thiazinan-4-yl)methanone
SMILESCC1CS(=O)CCN1C(=O)N1CC[C@H]2c3ccc(C(F)(C(F)(F)F)C(F)(F)F)cc3CCC21
InChIInChI=1S/C21H23F7N2O2S/c1-12-11-33(32)9-8-29(12)18(31)30-7-6-16-15-4-3-14(10-13(15)2-5-17(16)30)19(22,20(23,24)25)21(26,27)28/h3-4,10,12,16-17H,2,5-9,11H2,1H3/t12?,16-,17?,33?/m0/s1
InChIKeyLBVDZWOXIMPZNQ-GPQOVYPPSA-N
XLogP4.65
TPSA40.62 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500500.48
LogP ≤ 54.65
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Analyze [(9bS)-7-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-1,2,3a,4,5,9b-hexahydrobenzo[e]indol-3-yl]-(3-methyl-1-oxo-1,4-thiazinan-4-yl)methanone with MolForge

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Related Compounds

(3aR)-7-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-1,2,3a,4,5,9b-hexahydrobenzo[e]indole-3-carbonyl chloride
CID 147854342
1-[(3aR,9bS)-7-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-1,2,3a,4,5,9b-hexahydrobenzo[e]indol-3-yl]-3,3,3-trifluoropropan-1-one
CID 145184073
cis-(3S,4R)-4-[(3aR,9bS)-7-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-1,2,3a,4,5,9b-hexahydrobenzo[e]indole-3-carbonyl]-3-methylcyclohexane-1-carboxylic acid
CID 138592540
[(3aR,9bS)-7-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-1,2,3a,4,5,9b-hexahydrobenzo[e]indol-3-yl]-(1-hydroxycyclobutyl)methanone
CID 145184308
[(3aR,9bS)-7-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-1,2,3a,4,5,9b-hexahydrobenzo[e]indol-3-yl]-(1-hydroxycyclooctyl)methanone
CID 145184296
N-[4-[(3aR,9bS)-7-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-1,2,3a,4,5,9b-hexahydrobenzo[e]indole-3-carbonyl]-1-oxothian-1-ylidene]acetamide
CID 134433978
7-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-N-(1-methyl-1-nitrosothiolan-3-yl)-1,2,3a,4,5,9b-hexahydrobenzo[e]indole-3-carboxamide
CID 166668808
(3aR)-7-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-1,2,3a,4,5,9b-hexahydrobenzo[e]indole-3-carbonitrile
CID 166668852
[7-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-2,3,3a,4,5,9b-hexahydro-1H-cyclopenta[a]naphthalen-3-yl]-(4-methylpiperidin-1-yl)methanone
CID 155031811
[7-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-2,3,3a,4,5,9b-hexahydro-1H-cyclopenta[a]naphthalen-3-yl]-(4-hydroxy-4-methylpiperidin-1-yl)methanone
CID 155031865
2-fluoro-4-[[7-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-1,2,3a,4,5,9b-hexahydrobenzo[e]indol-3-yl]methyl]benzonitrile
CID 166668823
7-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-3-pyridin-3-yl-1,2,3a,4,5,9b-hexahydrobenzo[e]indole
CID 166668887

Frequently Asked Questions

What is the IUPAC name of [(9bS)-7-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-1,2,3a,4,5,9b-hexahydrobenzo[e]indol-3-yl]-(3-methyl-1-oxo-1,4-thiazinan-4-yl)methanone?
The IUPAC name of [(9bS)-7-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-1,2,3a,4,5,9b-hexahydrobenzo[e]indol-3-yl]-(3-methyl-1-oxo-1,4-thiazinan-4-yl)methanone (CID 166668778) is [(9bS)-7-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-1,2,3a,4,5,9b-hexahydrobenzo[e]indol-3-yl]-(3-methyl-1-oxo-1,4-thiazinan-4-yl)methanone.
What is the SMILES notation for [(9bS)-7-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-1,2,3a,4,5,9b-hexahydrobenzo[e]indol-3-yl]-(3-methyl-1-oxo-1,4-thiazinan-4-yl)methanone?
The canonical SMILES for [(9bS)-7-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-1,2,3a,4,5,9b-hexahydrobenzo[e]indol-3-yl]-(3-methyl-1-oxo-1,4-thiazinan-4-yl)methanone is CC1CS(=O)CCN1C(=O)N1CC[C@H]2c3ccc(C(F)(C(F)(F)F)C(F)(F)F)cc3CCC21.
What is the InChIKey of [(9bS)-7-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-1,2,3a,4,5,9b-hexahydrobenzo[e]indol-3-yl]-(3-methyl-1-oxo-1,4-thiazinan-4-yl)methanone?
The InChIKey is LBVDZWOXIMPZNQ-GPQOVYPPSA-N. The full InChI is InChI=1S/C21H23F7N2O2S/c1-12-11-33(32)9-8-29(12)18(31)30-7-6-16-15-4-3-14(10-13(15)2-5-17(16)30)19(22,20(23,24)25)21(26,27)28/h3-4,10,12,16-17H,2,5-9,11H2,1H3/t12?,16-,17?,33?/m0/s1.
What are the key properties of [(9bS)-7-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-1,2,3a,4,5,9b-hexahydrobenzo[e]indol-3-yl]-(3-methyl-1-oxo-1,4-thiazinan-4-yl)methanone?
[(9bS)-7-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-1,2,3a,4,5,9b-hexahydrobenzo[e]indol-3-yl]-(3-methyl-1-oxo-1,4-thiazinan-4-yl)methanone has a molecular weight of 500.48 g/mol, XLogP of 4.65, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [(9bS)-7-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-1,2,3a,4,5,9b-hexahydrobenzo[e]indol-3-yl]-(3-methyl-1-oxo-1,4-thiazinan-4-yl)methanone is sourced from PubChem (CID 166668778), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).