(4aS,5R)-1-(4-fluorophenyl)-5-[2-(2-isocyanophenyl)ethyl]-4a-methyl-6,7-dihydro-4H-cyclopenta[f]indazol-5-ol

C26H24FN3O — CID 59612819

IUPAC(4aS,5R)-1-(4-fluorophenyl)-5-[2-(2-isocyanophenyl)ethyl]-4a-methyl-6,7-dihydro-4H-cyclopenta[f]indazol-5-ol
SMILES[C-]#[N+]c1ccccc1CC[C@]1(O)CCC2=Cc3c(cnn3-c3ccc(F)cc3)C[C@@]21C
InChIInChI=1S/C26H24FN3O/c1-25-16-19-17-29-30(22-9-7-21(27)8-10-22)24(19)15-20(25)12-14-26(25,31)13-11-18-5-3-4-6-23(18)28-2/h3-10,15,17,31H,11-14,16H2,1H3/t25-,26-/m0/s1
InChIKeyICEWKBMDUKVKQQ-UIOOFZCWSA-N
MW413.50 g/mol
LogP5.67
Rot. Bonds4

About (4aS,5R)-1-(4-fluorophenyl)-5-[2-(2-isocyanophenyl)ethyl]-4a-methyl-6,7-dihydro-4H-cyclopenta[f]indazol-5-ol

(4aS,5R)-1-(4-fluorophenyl)-5-[2-(2-isocyanophenyl)ethyl]-4a-methyl-6,7-dihydro-4H-cyclopenta[f]indazol-5-ol (PubChem CID 59612819) has the molecular formula C26H24FN3O and a molecular weight of 413.50 g/mol. Its IUPAC name is (4aS,5R)-1-(4-fluorophenyl)-5-[2-(2-isocyanophenyl)ethyl]-4a-methyl-6,7-dihydro-4H-cyclopenta[f]indazol-5-ol.

Molecular Properties

Compound Name(4aS,5R)-1-(4-fluorophenyl)-5-[2-(2-isocyanophenyl)ethyl]-4a-methyl-6,7-dihydro-4H-cyclopenta[f]indazol-5-ol
PubChem CID59612819
Molecular FormulaC26H24FN3O
Molecular Weight413.50 g/mol
Exact Mass413.19
IUPAC Name(4aS,5R)-1-(4-fluorophenyl)-5-[2-(2-isocyanophenyl)ethyl]-4a-methyl-6,7-dihydro-4H-cyclopenta[f]indazol-5-ol
SMILES[C-]#[N+]c1ccccc1CC[C@]1(O)CCC2=Cc3c(cnn3-c3ccc(F)cc3)C[C@@]21C
InChIInChI=1S/C26H24FN3O/c1-25-16-19-17-29-30(22-9-7-21(27)8-10-22)24(19)15-20(25)12-14-26(25,31)13-11-18-5-3-4-6-23(18)28-2/h3-10,15,17,31H,11-14,16H2,1H3/t25-,26-/m0/s1
InChIKeyICEWKBMDUKVKQQ-UIOOFZCWSA-N
XLogP5.67
TPSA42.41 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500413.50
LogP ≤ 55.67
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

(4aS,5R)-5-[2-(2-ethylphenyl)ethyl]-1-(4-fluorophenyl)-4a-methyl-6,7-dihydro-4H-cyclopenta[f]indazol-5-ol
CID 123659258
(5R)-1-(4-fluorophenyl)-5-[2-(2-iodophenyl)ethyl]-4a-methyl-6,7-dihydro-4H-cyclopenta[f]indazol-5-ol
CID 71102388
N-[2-[2-[(4aS,5R)-1-(4-fluorophenyl)-5-hydroxy-4a-methyl-6,7-dihydro-4H-cyclopenta[f]indazol-5-yl]ethyl]phenyl]acetamide
CID 24945224
5-[2-(2,4-difluorophenyl)ethyl]-1-(4-fluorophenyl)-4a-methyl-6,7-dihydro-4H-cyclopenta[f]indazol-5-ol
CID 85088793
2-[2-[(4aS,5R)-1-(4-fluorophenyl)-5-hydroxy-4a-methyl-6,7-dihydro-4H-cyclopenta[f]indazol-5-yl]ethyl]-N-methylbenzamide
CID 71456433
1-[2-[2-[(5R)-1-(4-fluorophenyl)-5-hydroxy-4a-methyl-6,7-dihydro-4H-cyclopenta[f]indazol-5-yl]ethyl]phenyl]azetidin-2-one
CID 71102420
2-[2-[(4aS,5R)-1-(4-fluorophenyl)-5-hydroxy-4a-methyl-6,7-dihydro-4H-cyclopenta[f]indazol-5-yl]ethyl]-N-methyliodanuidylbenzamide
CID 163735981
N-[[2-[2-[(5R)-1-(4-fluorophenyl)-5-hydroxy-4a-methyl-6,7-dihydro-4H-cyclopenta[f]indazol-5-yl]ethyl]phenyl]methyl]cyclopropanesulfonamide
CID 71096625
2-[2-[(4aS,5R)-1-(4-fluorophenyl)-5-hydroxy-4a-methyl-6,7-dihydro-4H-cyclopenta[f]indazol-5-yl]ethyl]-N-(2,2,2-trifluoroethyl)benzamide
CID 24964076
2-[2-[(4aS,5R)-1-(4-fluorophenyl)-5-hydroxy-4a-methyl-6,7-dihydro-4H-cyclopenta[f]indazol-5-yl]ethyl]-6-methoxybenzamide
CID 24945047
methyl 1-[[2-[2-[(4aS,5R)-1-(4-fluorophenyl)-5-hydroxy-4a-methyl-6,7-dihydro-4H-cyclopenta[f]indazol-5-yl]ethyl]benzoyl]amino]cyclopropane-1-carboxylate
CID 24945306
2-[2-[(4aS,5R)-1-(4-fluorophenyl)-5-hydroxy-4a-methyl-6,7-dihydro-4H-cyclopenta[f]indazol-5-yl]ethyl]-6-fluoro-N-propylbenzamide
CID 24945619

Frequently Asked Questions

What is the IUPAC name of (4aS,5R)-1-(4-fluorophenyl)-5-[2-(2-isocyanophenyl)ethyl]-4a-methyl-6,7-dihydro-4H-cyclopenta[f]indazol-5-ol?
The IUPAC name of (4aS,5R)-1-(4-fluorophenyl)-5-[2-(2-isocyanophenyl)ethyl]-4a-methyl-6,7-dihydro-4H-cyclopenta[f]indazol-5-ol (CID 59612819) is (4aS,5R)-1-(4-fluorophenyl)-5-[2-(2-isocyanophenyl)ethyl]-4a-methyl-6,7-dihydro-4H-cyclopenta[f]indazol-5-ol.
What is the SMILES notation for (4aS,5R)-1-(4-fluorophenyl)-5-[2-(2-isocyanophenyl)ethyl]-4a-methyl-6,7-dihydro-4H-cyclopenta[f]indazol-5-ol?
The canonical SMILES for (4aS,5R)-1-(4-fluorophenyl)-5-[2-(2-isocyanophenyl)ethyl]-4a-methyl-6,7-dihydro-4H-cyclopenta[f]indazol-5-ol is [C-]#[N+]c1ccccc1CC[C@]1(O)CCC2=Cc3c(cnn3-c3ccc(F)cc3)C[C@@]21C.
What is the InChIKey of (4aS,5R)-1-(4-fluorophenyl)-5-[2-(2-isocyanophenyl)ethyl]-4a-methyl-6,7-dihydro-4H-cyclopenta[f]indazol-5-ol?
The InChIKey is ICEWKBMDUKVKQQ-UIOOFZCWSA-N. The full InChI is InChI=1S/C26H24FN3O/c1-25-16-19-17-29-30(22-9-7-21(27)8-10-22)24(19)15-20(25)12-14-26(25,31)13-11-18-5-3-4-6-23(18)28-2/h3-10,15,17,31H,11-14,16H2,1H3/t25-,26-/m0/s1.
What are the key properties of (4aS,5R)-1-(4-fluorophenyl)-5-[2-(2-isocyanophenyl)ethyl]-4a-methyl-6,7-dihydro-4H-cyclopenta[f]indazol-5-ol?
(4aS,5R)-1-(4-fluorophenyl)-5-[2-(2-isocyanophenyl)ethyl]-4a-methyl-6,7-dihydro-4H-cyclopenta[f]indazol-5-ol has a molecular weight of 413.50 g/mol, XLogP of 5.67, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (4aS,5R)-1-(4-fluorophenyl)-5-[2-(2-isocyanophenyl)ethyl]-4a-methyl-6,7-dihydro-4H-cyclopenta[f]indazol-5-ol is sourced from PubChem (CID 59612819), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).