[(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

C24H28F7NO2 — CID 145184296

IUPAC[(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
SMILESO=C(N1CC[C@H]2c3ccc(C(F)(C(F)(F)F)C(F)(F)F)cc3CC[C@H]21)C1(O)CCCCCCC1
InChIInChI=1S/C24H28F7NO2/c25-22(23(26,27)28,24(29,30)31)16-7-8-17-15(14-16)6-9-19-18(17)10-13-32(19)20(33)21(34)11-4-2-1-3-5-12-21/h7-8,14,18-19,34H,1-6,9-13H2/t18-,19+/m0/s1
InChIKeyBWFLTMKIXZJGCT-RBUKOAKNSA-N
MW495.48 g/mol
LogP6.08
Rot. Bonds2

About [(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

[(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 (PubChem CID 145184296) has the molecular formula C24H28F7NO2 and a molecular weight of 495.48 g/mol. Its IUPAC name is [(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.

Molecular Properties

Compound Name[(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
PubChem CID145184296
Molecular FormulaC24H28F7NO2
Molecular Weight495.48 g/mol
Exact Mass495.20
IUPAC Name[(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
SMILESO=C(N1CC[C@H]2c3ccc(C(F)(C(F)(F)F)C(F)(F)F)cc3CC[C@H]21)C1(O)CCCCCCC1
InChIInChI=1S/C24H28F7NO2/c25-22(23(26,27)28,24(29,30)31)16-7-8-17-15(14-16)6-9-19-18(17)10-13-32(19)20(33)21(34)11-4-2-1-3-5-12-21/h7-8,14,18-19,34H,1-6,9-13H2/t18-,19+/m0/s1
InChIKeyBWFLTMKIXZJGCT-RBUKOAKNSA-N
XLogP6.08
TPSA40.54 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500495.48
LogP ≤ 56.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Analyze [(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 with MolForge

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Related Compounds

[(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)-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
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
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
[(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
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-hydroxy-4-methylpiperidin-1-yl)methanone
CID 155031865
7-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-2,3,3a,4,5,9b-hexahydro-1H-cyclopenta[a]naphthalene
CID 134510844
[9b-(3-chloro-4-methylphenyl)sulfonyl-7-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-2,3a,4,5-tetrahydro-1H-benzo[e]indol-3-yl]-(1-hydroxycyclohexyl)methanone;formic acid
CID 145184176
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 [(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?
The IUPAC name of [(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) is [(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.
What is the SMILES notation for [(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?
The canonical SMILES for [(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 is O=C(N1CC[C@H]2c3ccc(C(F)(C(F)(F)F)C(F)(F)F)cc3CC[C@H]21)C1(O)CCCCCCC1.
What is the InChIKey of [(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?
The InChIKey is BWFLTMKIXZJGCT-RBUKOAKNSA-N. The full InChI is InChI=1S/C24H28F7NO2/c25-22(23(26,27)28,24(29,30)31)16-7-8-17-15(14-16)6-9-19-18(17)10-13-32(19)20(33)21(34)11-4-2-1-3-5-12-21/h7-8,14,18-19,34H,1-6,9-13H2/t18-,19+/m0/s1.
What are the key properties of [(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?
[(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 has a molecular weight of 495.48 g/mol, XLogP of 6.08, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [(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 is sourced from PubChem (CID 145184296), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).