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

C28H28FN3O2 — CID 71102420

IUPAC1-[2-[2-[(5R)-1-(4-fluorophenyl)-5-hydroxy-4a-methyl-6,7-dihydro-4H-cyclopenta[f]indazol-5-yl]ethyl]phenyl]azetidin-2-one
SMILESCC12Cc3cnn(-c4ccc(F)cc4)c3C=C1CC[C@@]2(O)CCc1ccccc1N1CCC1=O
InChIInChI=1S/C28H28FN3O2/c1-27-17-20-18-30-32(23-8-6-22(29)7-9-23)25(20)16-21(27)11-14-28(27,34)13-10-19-4-2-3-5-24(19)31-15-12-26(31)33/h2-9,16,18,34H,10-15,17H2,1H3/t27?,28-/m0/s1
InChIKeyIKXTWCYFJMZFHK-CPRJBALCSA-N
MW457.55 g/mol
LogP4.85
Rot. Bonds5

About 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

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 (PubChem CID 71102420) has the molecular formula C28H28FN3O2 and a molecular weight of 457.55 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name1-[2-[2-[(5R)-1-(4-fluorophenyl)-5-hydroxy-4a-methyl-6,7-dihydro-4H-cyclopenta[f]indazol-5-yl]ethyl]phenyl]azetidin-2-one
PubChem CID71102420
Molecular FormulaC28H28FN3O2
Molecular Weight457.55 g/mol
Exact Mass457.22
IUPAC Name1-[2-[2-[(5R)-1-(4-fluorophenyl)-5-hydroxy-4a-methyl-6,7-dihydro-4H-cyclopenta[f]indazol-5-yl]ethyl]phenyl]azetidin-2-one
SMILESCC12Cc3cnn(-c4ccc(F)cc4)c3C=C1CC[C@@]2(O)CCc1ccccc1N1CCC1=O
InChIInChI=1S/C28H28FN3O2/c1-27-17-20-18-30-32(23-8-6-22(29)7-9-23)25(20)16-21(27)11-14-28(27,34)13-10-19-4-2-3-5-24(19)31-15-12-26(31)33/h2-9,16,18,34H,10-15,17H2,1H3/t27?,28-/m0/s1
InChIKeyIKXTWCYFJMZFHK-CPRJBALCSA-N
XLogP4.85
TPSA58.36 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500457.55
LogP ≤ 54.85
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CC12Cc3cnn(-c4ccc(F)cc4)c3C=C1CC[C@@]2(O)CCc1ccccc1N1CCC1=O.
What is the InChIKey of 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?
The InChIKey is IKXTWCYFJMZFHK-CPRJBALCSA-N. The full InChI is InChI=1S/C28H28FN3O2/c1-27-17-20-18-30-32(23-8-6-22(29)7-9-23)25(20)16-21(27)11-14-28(27,34)13-10-19-4-2-3-5-24(19)31-15-12-26(31)33/h2-9,16,18,34H,10-15,17H2,1H3/t27?,28-/m0/s1.
What are the key properties of 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?
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 has a molecular weight of 457.55 g/mol, XLogP of 4.85, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 71102420), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).