[(3aR,9bS)-9b-[(4-fluorophenyl)methyl]-7-(1,1,1,2-tetrafluoropropan-2-yl)-2,3a,4,5-tetrahydro-1H-benzo[e]indol-3-yl]-(2-hydroxy-5-methyl-2-oxo-1,3,2λ5-dioxaphosphinan-5-yl)methanone

C27H29F5NO5P — CID 122676704

IUPAC[(3aR,9bS)-9b-[(4-fluorophenyl)methyl]-7-(1,1,1,2-tetrafluoropropan-2-yl)-2,3a,4,5-tetrahydro-1H-benzo[e]indol-3-yl]-(2-hydroxy-5-methyl-2-oxo-1,3,2λ5-dioxaphosphinan-5-yl)methanone
SMILESCC1(C(=O)N2CC[C@@]3(Cc4ccc(F)cc4)c4ccc(C(C)(F)C(F)(F)F)cc4CC[C@@H]23)COP(=O)(O)OC1
InChIInChI=1S/C27H29F5NO5P/c1-24(15-37-39(35,36)38-16-24)23(34)33-12-11-26(14-17-3-7-20(28)8-4-17)21-9-6-19(25(2,29)27(30,31)32)13-18(21)5-10-22(26)33/h3-4,6-9,13,22H,5,10-12,14-16H2,1-2H3,(H,35,36)/t22-,25?,26-/m1/s1
InChIKeyGRCBJLUSGLPRBI-ROJAKFQKSA-N
MW573.50 g/mol
LogP5.75
Rot. Bonds4

About [(3aR,9bS)-9b-[(4-fluorophenyl)methyl]-7-(1,1,1,2-tetrafluoropropan-2-yl)-2,3a,4,5-tetrahydro-1H-benzo[e]indol-3-yl]-(2-hydroxy-5-methyl-2-oxo-1,3,2λ5-dioxaphosphinan-5-yl)methanone

[(3aR,9bS)-9b-[(4-fluorophenyl)methyl]-7-(1,1,1,2-tetrafluoropropan-2-yl)-2,3a,4,5-tetrahydro-1H-benzo[e]indol-3-yl]-(2-hydroxy-5-methyl-2-oxo-1,3,2λ5-dioxaphosphinan-5-yl)methanone (PubChem CID 122676704) has the molecular formula C27H29F5NO5P and a molecular weight of 573.50 g/mol. Its IUPAC name is [(3aR,9bS)-9b-[(4-fluorophenyl)methyl]-7-(1,1,1,2-tetrafluoropropan-2-yl)-2,3a,4,5-tetrahydro-1H-benzo[e]indol-3-yl]-(2-hydroxy-5-methyl-2-oxo-1,3,2λ5-dioxaphosphinan-5-yl)methanone.

Molecular Properties

Compound Name[(3aR,9bS)-9b-[(4-fluorophenyl)methyl]-7-(1,1,1,2-tetrafluoropropan-2-yl)-2,3a,4,5-tetrahydro-1H-benzo[e]indol-3-yl]-(2-hydroxy-5-methyl-2-oxo-1,3,2λ5-dioxaphosphinan-5-yl)methanone
PubChem CID122676704
Molecular FormulaC27H29F5NO5P
Molecular Weight573.50 g/mol
Exact Mass573.17
IUPAC Name[(3aR,9bS)-9b-[(4-fluorophenyl)methyl]-7-(1,1,1,2-tetrafluoropropan-2-yl)-2,3a,4,5-tetrahydro-1H-benzo[e]indol-3-yl]-(2-hydroxy-5-methyl-2-oxo-1,3,2λ5-dioxaphosphinan-5-yl)methanone
SMILESCC1(C(=O)N2CC[C@@]3(Cc4ccc(F)cc4)c4ccc(C(C)(F)C(F)(F)F)cc4CC[C@@H]23)COP(=O)(O)OC1
InChIInChI=1S/C27H29F5NO5P/c1-24(15-37-39(35,36)38-16-24)23(34)33-12-11-26(14-17-3-7-20(28)8-4-17)21-9-6-19(25(2,29)27(30,31)32)13-18(21)5-10-22(26)33/h3-4,6-9,13,22H,5,10-12,14-16H2,1-2H3,(H,35,36)/t22-,25?,26-/m1/s1
InChIKeyGRCBJLUSGLPRBI-ROJAKFQKSA-N
XLogP5.75
TPSA76.07 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500573.50
LogP ≤ 55.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'phosphor', 'substructure': 'N/A'}

Analyze [(3aR,9bS)-9b-[(4-fluorophenyl)methyl]-7-(1,1,1,2-tetrafluoropropan-2-yl)-2,3a,4,5-tetrahydro-1H-benzo[e]indol-3-yl]-(2-hydroxy-5-methyl-2-oxo-1,3,2λ5-dioxaphosphinan-5-yl)methanone with MolForge

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Related Compounds

4-[9b-[(4-fluorophenyl)methyl]-7-(1,1,1,2-tetrafluoropropan-2-yl)-2,3a,4,5-tetrahydro-1H-benzo[e]indole-3-carbonyl]-4-fluorocyclohexane-1-carboxylic acid
CID 159926428
5-[(3aR,9bS)-9b-[(4-fluorophenyl)methyl]-7-(1,1,1,2-tetrafluoropropan-2-yl)-2,3a,4,5-tetrahydro-1H-benzo[e]indole-3-carbonyl]benzene-1,3-dicarboxylic acid
CID 122676313
2-[(3aR,9bS)-9b-[(4-fluorophenyl)methyl]-7-(1,1,1,2-tetrafluoropropan-2-yl)-2,3a,4,5-tetrahydro-1H-benzo[e]indol-3-yl]-2-oxoacetamide
CID 122676377
[(3aR,9bS)-9b-[(4-fluorophenyl)methyl]-7-(1,1,1,2-tetrafluoropropan-2-yl)-2,3a,4,5-tetrahydro-1H-benzo[e]indol-3-yl]-morpholin-4-ylmethanone
CID 122676748
[(3aR,9bS)-9b-[(4-fluorophenyl)methyl]-7-(1,1,1,2-tetrafluoropropan-2-yl)-2,3a,4,5-tetrahydro-1H-benzo[e]indol-3-yl]-(4,4-difluorocyclohexyl)methanone
CID 122676403
1-[(3aR,9bS)-9b-[(4-fluorophenyl)methyl]-7-(1,1,1,2-tetrafluoropropan-2-yl)-2,3a,4,5-tetrahydro-1H-benzo[e]indol-3-yl]-2-propan-2-ylsulfonylethanone
CID 122676409
[(3aR,9bS)-9b-[(4-fluorophenyl)methyl]-7-(1,1,1,2-tetrafluoropropan-2-yl)-2,3a,4,5-tetrahydro-1H-benzo[e]indol-3-yl]-[4-hydroxy-1-(oxetan-3-yl)piperidin-4-yl]methanone
CID 122676699
[(3aR,9bS)-9b-[(4-fluorophenyl)methyl]-7-(1,1,1,2-tetrafluoropropan-2-yl)-2,3a,4,5-tetrahydro-1H-benzo[e]indol-3-yl]-(1-methylsulfonylpiperidin-4-yl)methanone
CID 122676333
1-[(3aR,9bS)-9b-[(4-fluorophenyl)methyl]-7-(1,1,1,2-tetrafluoropropan-2-yl)-2,3a,4,5-tetrahydro-1H-benzo[e]indol-3-yl]-3,3,3-trifluoro-2-(hydroxymethyl)propan-1-one
CID 122676435
[9b-[(4-chlorophenyl)methyl]-7-(1,1,1,2-tetrafluoropropan-2-yl)-2,3a,4,5-tetrahydro-1H-benzo[e]indol-3-yl]-(4-methyl-1,1-dioxothian-4-yl)methanone
CID 122676171
[(3aR,9bS)-9b-[(4-fluorophenyl)methyl]-7-(1,1,1,2-tetrafluoropropan-2-yl)-2,3a,4,5-tetrahydro-1H-benzo[e]indol-3-yl]-[4-(2-hydroxypropan-2-yl)cyclohexyl]methanone
CID 122676206
4-[(3aR,9bS)-9b-[(4-fluorophenyl)methyl]-7-(1,1,1,2-tetrafluoropropan-2-yl)-2,3a,4,5-tetrahydro-1H-benzo[e]indole-3-carbonyl]-2,5-dichlorobenzoic acid
CID 122676318

Frequently Asked Questions

What is the IUPAC name of [(3aR,9bS)-9b-[(4-fluorophenyl)methyl]-7-(1,1,1,2-tetrafluoropropan-2-yl)-2,3a,4,5-tetrahydro-1H-benzo[e]indol-3-yl]-(2-hydroxy-5-methyl-2-oxo-1,3,2λ5-dioxaphosphinan-5-yl)methanone?
The IUPAC name of [(3aR,9bS)-9b-[(4-fluorophenyl)methyl]-7-(1,1,1,2-tetrafluoropropan-2-yl)-2,3a,4,5-tetrahydro-1H-benzo[e]indol-3-yl]-(2-hydroxy-5-methyl-2-oxo-1,3,2λ5-dioxaphosphinan-5-yl)methanone (CID 122676704) is [(3aR,9bS)-9b-[(4-fluorophenyl)methyl]-7-(1,1,1,2-tetrafluoropropan-2-yl)-2,3a,4,5-tetrahydro-1H-benzo[e]indol-3-yl]-(2-hydroxy-5-methyl-2-oxo-1,3,2λ5-dioxaphosphinan-5-yl)methanone.
What is the SMILES notation for [(3aR,9bS)-9b-[(4-fluorophenyl)methyl]-7-(1,1,1,2-tetrafluoropropan-2-yl)-2,3a,4,5-tetrahydro-1H-benzo[e]indol-3-yl]-(2-hydroxy-5-methyl-2-oxo-1,3,2λ5-dioxaphosphinan-5-yl)methanone?
The canonical SMILES for [(3aR,9bS)-9b-[(4-fluorophenyl)methyl]-7-(1,1,1,2-tetrafluoropropan-2-yl)-2,3a,4,5-tetrahydro-1H-benzo[e]indol-3-yl]-(2-hydroxy-5-methyl-2-oxo-1,3,2λ5-dioxaphosphinan-5-yl)methanone is CC1(C(=O)N2CC[C@@]3(Cc4ccc(F)cc4)c4ccc(C(C)(F)C(F)(F)F)cc4CC[C@@H]23)COP(=O)(O)OC1.
What is the InChIKey of [(3aR,9bS)-9b-[(4-fluorophenyl)methyl]-7-(1,1,1,2-tetrafluoropropan-2-yl)-2,3a,4,5-tetrahydro-1H-benzo[e]indol-3-yl]-(2-hydroxy-5-methyl-2-oxo-1,3,2λ5-dioxaphosphinan-5-yl)methanone?
The InChIKey is GRCBJLUSGLPRBI-ROJAKFQKSA-N. The full InChI is InChI=1S/C27H29F5NO5P/c1-24(15-37-39(35,36)38-16-24)23(34)33-12-11-26(14-17-3-7-20(28)8-4-17)21-9-6-19(25(2,29)27(30,31)32)13-18(21)5-10-22(26)33/h3-4,6-9,13,22H,5,10-12,14-16H2,1-2H3,(H,35,36)/t22-,25?,26-/m1/s1.
What are the key properties of [(3aR,9bS)-9b-[(4-fluorophenyl)methyl]-7-(1,1,1,2-tetrafluoropropan-2-yl)-2,3a,4,5-tetrahydro-1H-benzo[e]indol-3-yl]-(2-hydroxy-5-methyl-2-oxo-1,3,2λ5-dioxaphosphinan-5-yl)methanone?
[(3aR,9bS)-9b-[(4-fluorophenyl)methyl]-7-(1,1,1,2-tetrafluoropropan-2-yl)-2,3a,4,5-tetrahydro-1H-benzo[e]indol-3-yl]-(2-hydroxy-5-methyl-2-oxo-1,3,2λ5-dioxaphosphinan-5-yl)methanone has a molecular weight of 573.50 g/mol, XLogP of 5.75, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(3aR,9bS)-9b-[(4-fluorophenyl)methyl]-7-(1,1,1,2-tetrafluoropropan-2-yl)-2,3a,4,5-tetrahydro-1H-benzo[e]indol-3-yl]-(2-hydroxy-5-methyl-2-oxo-1,3,2λ5-dioxaphosphinan-5-yl)methanone is sourced from PubChem (CID 122676704), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).