[2-amino-1-[2-[2-[1-(4-fluorophenyl)-4a-hydroxy-5-methyl-6,7-dihydro-4H-cyclopenta[f]indazol-5-yl]ethyl]phenyl]-2-oxoethyl]oxidanium

C27H29FN3O3+ — CID 143661713

IUPAC[2-amino-1-[2-[2-[1-(4-fluorophenyl)-4a-hydroxy-5-methyl-6,7-dihydro-4H-cyclopenta[f]indazol-5-yl]ethyl]phenyl]-2-oxoethyl]oxidanium
SMILESCC1(CCc2ccccc2C([OH2+])C(N)=O)CCC2=Cc3c(cnn3-c3ccc(F)cc3)CC21O
InChIInChI=1S/C27H28FN3O3/c1-26(12-10-17-4-2-3-5-22(17)24(32)25(29)33)13-11-19-14-23-18(15-27(19,26)34)16-30-31(23)21-8-6-20(28)7-9-21/h2-9,14,16,24,32,34H,10-13,15H2,1H3,(H2,29,33)/p+1
InChIKeyWUXSCHOMBNTORY-UHFFFAOYSA-O
MW462.55 g/mol
LogP3.37
Rot. Bonds6

About [2-amino-1-[2-[2-[1-(4-fluorophenyl)-4a-hydroxy-5-methyl-6,7-dihydro-4H-cyclopenta[f]indazol-5-yl]ethyl]phenyl]-2-oxoethyl]oxidanium

[2-amino-1-[2-[2-[1-(4-fluorophenyl)-4a-hydroxy-5-methyl-6,7-dihydro-4H-cyclopenta[f]indazol-5-yl]ethyl]phenyl]-2-oxoethyl]oxidanium (PubChem CID 143661713) has the molecular formula C27H29FN3O3+ and a molecular weight of 462.55 g/mol. Its IUPAC name is [2-amino-1-[2-[2-[1-(4-fluorophenyl)-4a-hydroxy-5-methyl-6,7-dihydro-4H-cyclopenta[f]indazol-5-yl]ethyl]phenyl]-2-oxoethyl]oxidanium.

Molecular Properties

Compound Name[2-amino-1-[2-[2-[1-(4-fluorophenyl)-4a-hydroxy-5-methyl-6,7-dihydro-4H-cyclopenta[f]indazol-5-yl]ethyl]phenyl]-2-oxoethyl]oxidanium
PubChem CID143661713
Molecular FormulaC27H29FN3O3+
Molecular Weight462.55 g/mol
Exact Mass462.22
IUPAC Name[2-amino-1-[2-[2-[1-(4-fluorophenyl)-4a-hydroxy-5-methyl-6,7-dihydro-4H-cyclopenta[f]indazol-5-yl]ethyl]phenyl]-2-oxoethyl]oxidanium
SMILESCC1(CCc2ccccc2C([OH2+])C(N)=O)CCC2=Cc3c(cnn3-c3ccc(F)cc3)CC21O
InChIInChI=1S/C27H28FN3O3/c1-26(12-10-17-4-2-3-5-22(17)24(32)25(29)33)13-11-19-14-23-18(15-27(19,26)34)16-30-31(23)21-8-6-20(28)7-9-21/h2-9,14,16,24,32,34H,10-13,15H2,1H3,(H2,29,33)/p+1
InChIKeyWUXSCHOMBNTORY-UHFFFAOYSA-O
XLogP3.37
TPSA104.04 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500462.55
LogP ≤ 53.37
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [2-amino-1-[2-[2-[1-(4-fluorophenyl)-4a-hydroxy-5-methyl-6,7-dihydro-4H-cyclopenta[f]indazol-5-yl]ethyl]phenyl]-2-oxoethyl]oxidanium?
The IUPAC name of [2-amino-1-[2-[2-[1-(4-fluorophenyl)-4a-hydroxy-5-methyl-6,7-dihydro-4H-cyclopenta[f]indazol-5-yl]ethyl]phenyl]-2-oxoethyl]oxidanium (CID 143661713) is [2-amino-1-[2-[2-[1-(4-fluorophenyl)-4a-hydroxy-5-methyl-6,7-dihydro-4H-cyclopenta[f]indazol-5-yl]ethyl]phenyl]-2-oxoethyl]oxidanium.
What is the SMILES notation for [2-amino-1-[2-[2-[1-(4-fluorophenyl)-4a-hydroxy-5-methyl-6,7-dihydro-4H-cyclopenta[f]indazol-5-yl]ethyl]phenyl]-2-oxoethyl]oxidanium?
The canonical SMILES for [2-amino-1-[2-[2-[1-(4-fluorophenyl)-4a-hydroxy-5-methyl-6,7-dihydro-4H-cyclopenta[f]indazol-5-yl]ethyl]phenyl]-2-oxoethyl]oxidanium is CC1(CCc2ccccc2C([OH2+])C(N)=O)CCC2=Cc3c(cnn3-c3ccc(F)cc3)CC21O.
What is the InChIKey of [2-amino-1-[2-[2-[1-(4-fluorophenyl)-4a-hydroxy-5-methyl-6,7-dihydro-4H-cyclopenta[f]indazol-5-yl]ethyl]phenyl]-2-oxoethyl]oxidanium?
The InChIKey is WUXSCHOMBNTORY-UHFFFAOYSA-O. The full InChI is InChI=1S/C27H28FN3O3/c1-26(12-10-17-4-2-3-5-22(17)24(32)25(29)33)13-11-19-14-23-18(15-27(19,26)34)16-30-31(23)21-8-6-20(28)7-9-21/h2-9,14,16,24,32,34H,10-13,15H2,1H3,(H2,29,33)/p+1.
What are the key properties of [2-amino-1-[2-[2-[1-(4-fluorophenyl)-4a-hydroxy-5-methyl-6,7-dihydro-4H-cyclopenta[f]indazol-5-yl]ethyl]phenyl]-2-oxoethyl]oxidanium?
[2-amino-1-[2-[2-[1-(4-fluorophenyl)-4a-hydroxy-5-methyl-6,7-dihydro-4H-cyclopenta[f]indazol-5-yl]ethyl]phenyl]-2-oxoethyl]oxidanium has a molecular weight of 462.55 g/mol, XLogP of 3.37, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [2-amino-1-[2-[2-[1-(4-fluorophenyl)-4a-hydroxy-5-methyl-6,7-dihydro-4H-cyclopenta[f]indazol-5-yl]ethyl]phenyl]-2-oxoethyl]oxidanium is sourced from PubChem (CID 143661713), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).