2-[2-(4-fluorophenyl)-6-hydroxy-2-adamantyl]-1-[3-(2-methyltetrazol-5-yl)azetidin-1-yl]ethanone

C23H28FN5O2 — CID 59336965

IUPAC2-[2-(4-fluorophenyl)-6-hydroxy-2-adamantyl]-1-[3-(2-methyltetrazol-5-yl)azetidin-1-yl]ethanone
SMILESCn1nnc(C2CN(C(=O)CC3(c4ccc(F)cc4)C4CC5CC3CC(C4)C5O)C2)n1
InChIInChI=1S/C23H28FN5O2/c1-28-26-22(25-27-28)15-11-29(12-15)20(30)10-23(16-2-4-19(24)5-3-16)17-6-13-7-18(23)9-14(8-17)21(13)31/h2-5,13-15,17-18,21,31H,6-12H2,1H3
InChIKeyZFMOKMJEVWAFIN-UHFFFAOYSA-N
MW425.51 g/mol
LogP2.03
Rot. Bonds4

About 2-[2-(4-fluorophenyl)-6-hydroxy-2-adamantyl]-1-[3-(2-methyltetrazol-5-yl)azetidin-1-yl]ethanone

2-[2-(4-fluorophenyl)-6-hydroxy-2-adamantyl]-1-[3-(2-methyltetrazol-5-yl)azetidin-1-yl]ethanone (PubChem CID 59336965) has the molecular formula C23H28FN5O2 and a molecular weight of 425.51 g/mol. Its IUPAC name is 2-[2-(4-fluorophenyl)-6-hydroxy-2-adamantyl]-1-[3-(2-methyltetrazol-5-yl)azetidin-1-yl]ethanone.

Molecular Properties

Compound Name2-[2-(4-fluorophenyl)-6-hydroxy-2-adamantyl]-1-[3-(2-methyltetrazol-5-yl)azetidin-1-yl]ethanone
PubChem CID59336965
Molecular FormulaC23H28FN5O2
Molecular Weight425.51 g/mol
Exact Mass425.22
IUPAC Name2-[2-(4-fluorophenyl)-6-hydroxy-2-adamantyl]-1-[3-(2-methyltetrazol-5-yl)azetidin-1-yl]ethanone
SMILESCn1nnc(C2CN(C(=O)CC3(c4ccc(F)cc4)C4CC5CC3CC(C4)C5O)C2)n1
InChIInChI=1S/C23H28FN5O2/c1-28-26-22(25-27-28)15-11-29(12-15)20(30)10-23(16-2-4-19(24)5-3-16)17-6-13-7-18(23)9-14(8-17)21(13)31/h2-5,13-15,17-18,21,31H,6-12H2,1H3
InChIKeyZFMOKMJEVWAFIN-UHFFFAOYSA-N
XLogP2.03
TPSA84.14 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500425.51
LogP ≤ 52.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-[2-(4-fluorophenyl)-6-hydroxy-2-adamantyl]-1-[3-(2-methyltetrazol-5-yl)azetidin-1-yl]ethanone?
The IUPAC name of 2-[2-(4-fluorophenyl)-6-hydroxy-2-adamantyl]-1-[3-(2-methyltetrazol-5-yl)azetidin-1-yl]ethanone (CID 59336965) is 2-[2-(4-fluorophenyl)-6-hydroxy-2-adamantyl]-1-[3-(2-methyltetrazol-5-yl)azetidin-1-yl]ethanone.
What is the SMILES notation for 2-[2-(4-fluorophenyl)-6-hydroxy-2-adamantyl]-1-[3-(2-methyltetrazol-5-yl)azetidin-1-yl]ethanone?
The canonical SMILES for 2-[2-(4-fluorophenyl)-6-hydroxy-2-adamantyl]-1-[3-(2-methyltetrazol-5-yl)azetidin-1-yl]ethanone is Cn1nnc(C2CN(C(=O)CC3(c4ccc(F)cc4)C4CC5CC3CC(C4)C5O)C2)n1.
What is the InChIKey of 2-[2-(4-fluorophenyl)-6-hydroxy-2-adamantyl]-1-[3-(2-methyltetrazol-5-yl)azetidin-1-yl]ethanone?
The InChIKey is ZFMOKMJEVWAFIN-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H28FN5O2/c1-28-26-22(25-27-28)15-11-29(12-15)20(30)10-23(16-2-4-19(24)5-3-16)17-6-13-7-18(23)9-14(8-17)21(13)31/h2-5,13-15,17-18,21,31H,6-12H2,1H3.
What are the key properties of 2-[2-(4-fluorophenyl)-6-hydroxy-2-adamantyl]-1-[3-(2-methyltetrazol-5-yl)azetidin-1-yl]ethanone?
2-[2-(4-fluorophenyl)-6-hydroxy-2-adamantyl]-1-[3-(2-methyltetrazol-5-yl)azetidin-1-yl]ethanone has a molecular weight of 425.51 g/mol, XLogP of 2.03, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(4-fluorophenyl)-6-hydroxy-2-adamantyl]-1-[3-(2-methyltetrazol-5-yl)azetidin-1-yl]ethanone is sourced from PubChem (CID 59336965), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).