(3R)-1-[4-(1-adamantylmethoxy)-5-cyclopropyl-2-fluorobenzoyl]-3,4-dimethylazetidin-2-one

C26H32FNO3 — CID 138699908

IUPAC(3R)-1-[4-(1-adamantylmethoxy)-5-cyclopropyl-2-fluorobenzoyl]-3,4-dimethylazetidin-2-one
SMILESCC1[C@@H](C)C(=O)N1C(=O)c1cc(C2CC2)c(OCC23CC4CC(CC(C4)C2)C3)cc1F
InChIInChI=1S/C26H32FNO3/c1-14-15(2)28(24(14)29)25(30)21-8-20(19-3-4-19)23(9-22(21)27)31-13-26-10-16-5-17(11-26)7-18(6-16)12-26/h8-9,14-19H,3-7,10-13H2,1-2H3/t14-,15?,16?,17?,18?,26?/m1/s1
InChIKeyRIBNEZSASHDBIF-AZVJIPFHSA-N
MW425.54 g/mol
LogP5.31
Rot. Bonds5

About (3R)-1-[4-(1-adamantylmethoxy)-5-cyclopropyl-2-fluorobenzoyl]-3,4-dimethylazetidin-2-one

(3R)-1-[4-(1-adamantylmethoxy)-5-cyclopropyl-2-fluorobenzoyl]-3,4-dimethylazetidin-2-one (PubChem CID 138699908) has the molecular formula C26H32FNO3 and a molecular weight of 425.54 g/mol. Its IUPAC name is (3R)-1-[4-(1-adamantylmethoxy)-5-cyclopropyl-2-fluorobenzoyl]-3,4-dimethylazetidin-2-one.

Molecular Properties

Compound Name(3R)-1-[4-(1-adamantylmethoxy)-5-cyclopropyl-2-fluorobenzoyl]-3,4-dimethylazetidin-2-one
PubChem CID138699908
Molecular FormulaC26H32FNO3
Molecular Weight425.54 g/mol
Exact Mass425.24
IUPAC Name(3R)-1-[4-(1-adamantylmethoxy)-5-cyclopropyl-2-fluorobenzoyl]-3,4-dimethylazetidin-2-one
SMILESCC1[C@@H](C)C(=O)N1C(=O)c1cc(C2CC2)c(OCC23CC4CC(CC(C4)C2)C3)cc1F
InChIInChI=1S/C26H32FNO3/c1-14-15(2)28(24(14)29)25(30)21-8-20(19-3-4-19)23(9-22(21)27)31-13-26-10-16-5-17(11-26)7-18(6-16)12-26/h8-9,14-19H,3-7,10-13H2,1-2H3/t14-,15?,16?,17?,18?,26?/m1/s1
InChIKeyRIBNEZSASHDBIF-AZVJIPFHSA-N
XLogP5.31
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500425.54
LogP ≤ 55.31
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (3R)-1-[4-(1-adamantylmethoxy)-5-cyclopropyl-2-fluorobenzoyl]-3,4-dimethylazetidin-2-one?
The IUPAC name of (3R)-1-[4-(1-adamantylmethoxy)-5-cyclopropyl-2-fluorobenzoyl]-3,4-dimethylazetidin-2-one (CID 138699908) is (3R)-1-[4-(1-adamantylmethoxy)-5-cyclopropyl-2-fluorobenzoyl]-3,4-dimethylazetidin-2-one.
What is the SMILES notation for (3R)-1-[4-(1-adamantylmethoxy)-5-cyclopropyl-2-fluorobenzoyl]-3,4-dimethylazetidin-2-one?
The canonical SMILES for (3R)-1-[4-(1-adamantylmethoxy)-5-cyclopropyl-2-fluorobenzoyl]-3,4-dimethylazetidin-2-one is CC1[C@@H](C)C(=O)N1C(=O)c1cc(C2CC2)c(OCC23CC4CC(CC(C4)C2)C3)cc1F.
What is the InChIKey of (3R)-1-[4-(1-adamantylmethoxy)-5-cyclopropyl-2-fluorobenzoyl]-3,4-dimethylazetidin-2-one?
The InChIKey is RIBNEZSASHDBIF-AZVJIPFHSA-N. The full InChI is InChI=1S/C26H32FNO3/c1-14-15(2)28(24(14)29)25(30)21-8-20(19-3-4-19)23(9-22(21)27)31-13-26-10-16-5-17(11-26)7-18(6-16)12-26/h8-9,14-19H,3-7,10-13H2,1-2H3/t14-,15?,16?,17?,18?,26?/m1/s1.
What are the key properties of (3R)-1-[4-(1-adamantylmethoxy)-5-cyclopropyl-2-fluorobenzoyl]-3,4-dimethylazetidin-2-one?
(3R)-1-[4-(1-adamantylmethoxy)-5-cyclopropyl-2-fluorobenzoyl]-3,4-dimethylazetidin-2-one has a molecular weight of 425.54 g/mol, XLogP of 5.31, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-1-[4-(1-adamantylmethoxy)-5-cyclopropyl-2-fluorobenzoyl]-3,4-dimethylazetidin-2-one is sourced from PubChem (CID 138699908), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).