(3R)-1-[4-(1-adamantylmethoxy)-5-cyclopropyl-2-fluorophenyl]-3-ethyl-6,6-dimethylheptane-1,4-dione

C31H43FO3 — CID 149098778

IUPAC(3R)-1-[4-(1-adamantylmethoxy)-5-cyclopropyl-2-fluorophenyl]-3-ethyl-6,6-dimethylheptane-1,4-dione
SMILESCC[C@H](CC(=O)c1cc(C2CC2)c(OCC23CC4CC(CC(C4)C2)C3)cc1F)C(=O)CC(C)(C)C
InChIInChI=1S/C31H43FO3/c1-5-22(28(34)17-30(2,3)4)11-27(33)25-12-24(23-6-7-23)29(13-26(25)32)35-18-31-14-19-8-20(15-31)10-21(9-19)16-31/h12-13,19-23H,5-11,14-18H2,1-4H3/t19?,20?,21?,22-,31?/m1/s1
InChIKeyQUFJSMGFCSRTCO-LSEQMJBVSA-N
MW482.68 g/mol
LogP7.90
Rot. Bonds10

About (3R)-1-[4-(1-adamantylmethoxy)-5-cyclopropyl-2-fluorophenyl]-3-ethyl-6,6-dimethylheptane-1,4-dione

(3R)-1-[4-(1-adamantylmethoxy)-5-cyclopropyl-2-fluorophenyl]-3-ethyl-6,6-dimethylheptane-1,4-dione (PubChem CID 149098778) has the molecular formula C31H43FO3 and a molecular weight of 482.68 g/mol. Its IUPAC name is (3R)-1-[4-(1-adamantylmethoxy)-5-cyclopropyl-2-fluorophenyl]-3-ethyl-6,6-dimethylheptane-1,4-dione.

Molecular Properties

Compound Name(3R)-1-[4-(1-adamantylmethoxy)-5-cyclopropyl-2-fluorophenyl]-3-ethyl-6,6-dimethylheptane-1,4-dione
PubChem CID149098778
Molecular FormulaC31H43FO3
Molecular Weight482.68 g/mol
Exact Mass482.32
IUPAC Name(3R)-1-[4-(1-adamantylmethoxy)-5-cyclopropyl-2-fluorophenyl]-3-ethyl-6,6-dimethylheptane-1,4-dione
SMILESCC[C@H](CC(=O)c1cc(C2CC2)c(OCC23CC4CC(CC(C4)C2)C3)cc1F)C(=O)CC(C)(C)C
InChIInChI=1S/C31H43FO3/c1-5-22(28(34)17-30(2,3)4)11-27(33)25-12-24(23-6-7-23)29(13-26(25)32)35-18-31-14-19-8-20(15-31)10-21(9-19)16-31/h12-13,19-23H,5-11,14-18H2,1-4H3/t19?,20?,21?,22-,31?/m1/s1
InChIKeyQUFJSMGFCSRTCO-LSEQMJBVSA-N
XLogP7.90
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds10
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500482.68
LogP ≤ 57.90
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze (3R)-1-[4-(1-adamantylmethoxy)-5-cyclopropyl-2-fluorophenyl]-3-ethyl-6,6-dimethylheptane-1,4-dione with MolForge

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Related Compounds

(2R)-4-[4-(1-adamantylmethoxy)-5-cyclopropyl-2-fluorophenyl]-2-(cyclopropylmethyl)-4-oxobutanoic acid;sulfane
CID 159550564
methyl (2R)-4-[4-(1-adamantylmethoxy)-5-cyclopropyl-2-fluorophenyl]-2-methyl-4-oxobutanoate
CID 153062285
1-[4-(1-adamantylmethoxy)-5-cyclobutyl-2-fluorophenyl]-2-methylsulfonylethanone
CID 149376902
(2S)-2-[[4-(1-adamantylmethoxy)-5-cyclopropyl-2-fluorobenzoyl]amino]propanoic acid
CID 118648929
4-(1-adamantylmethoxy)-5-cyclopropyl-N-(1-ethylcyclopropyl)-2-fluorobenzamide
CID 160780008
[4-(1-adamantylmethoxy)-5-cyclopropyl-2-fluorophenyl]-(3-methylpyrrolidin-1-yl)methanone
CID 138699538
methyl 2-[[4-(1-adamantylmethoxy)-5-cyclopropyl-2-fluorobenzoyl]amino]-3-methoxypropanoate
CID 129315065
[4-(1-adamantylmethoxy)-5-cyclobutyl-2-fluorophenyl]-pyrrolidin-1-ylmethanone
CID 138699950
2-[[4-(1-adamantylmethoxy)-5-cyclopropyl-2-fluorobenzoyl]amino]-3-cyclopropylpropanoic acid
CID 135328508
(2S,3R)-1-[4-(1-adamantylmethoxy)-5-cyclopropyl-2-fluorobenzoyl]-3-hydroxypyrrolidine-2-carboxylic acid
CID 118653863
3-[4-(1-adamantylmethoxy)-5-cyclopropyl-2-fluorobenzoyl]-1,3-oxazolidin-2-one
CID 130184715
1-[4-(1-adamantylmethoxy)-5-cyclopropyl-2-fluorobenzoyl]-4-methylpyrrolidine-2-carboxylic acid
CID 118648998

Frequently Asked Questions

What is the IUPAC name of (3R)-1-[4-(1-adamantylmethoxy)-5-cyclopropyl-2-fluorophenyl]-3-ethyl-6,6-dimethylheptane-1,4-dione?
The IUPAC name of (3R)-1-[4-(1-adamantylmethoxy)-5-cyclopropyl-2-fluorophenyl]-3-ethyl-6,6-dimethylheptane-1,4-dione (CID 149098778) is (3R)-1-[4-(1-adamantylmethoxy)-5-cyclopropyl-2-fluorophenyl]-3-ethyl-6,6-dimethylheptane-1,4-dione.
What is the SMILES notation for (3R)-1-[4-(1-adamantylmethoxy)-5-cyclopropyl-2-fluorophenyl]-3-ethyl-6,6-dimethylheptane-1,4-dione?
The canonical SMILES for (3R)-1-[4-(1-adamantylmethoxy)-5-cyclopropyl-2-fluorophenyl]-3-ethyl-6,6-dimethylheptane-1,4-dione is CC[C@H](CC(=O)c1cc(C2CC2)c(OCC23CC4CC(CC(C4)C2)C3)cc1F)C(=O)CC(C)(C)C.
What is the InChIKey of (3R)-1-[4-(1-adamantylmethoxy)-5-cyclopropyl-2-fluorophenyl]-3-ethyl-6,6-dimethylheptane-1,4-dione?
The InChIKey is QUFJSMGFCSRTCO-LSEQMJBVSA-N. The full InChI is InChI=1S/C31H43FO3/c1-5-22(28(34)17-30(2,3)4)11-27(33)25-12-24(23-6-7-23)29(13-26(25)32)35-18-31-14-19-8-20(15-31)10-21(9-19)16-31/h12-13,19-23H,5-11,14-18H2,1-4H3/t19?,20?,21?,22-,31?/m1/s1.
What are the key properties of (3R)-1-[4-(1-adamantylmethoxy)-5-cyclopropyl-2-fluorophenyl]-3-ethyl-6,6-dimethylheptane-1,4-dione?
(3R)-1-[4-(1-adamantylmethoxy)-5-cyclopropyl-2-fluorophenyl]-3-ethyl-6,6-dimethylheptane-1,4-dione has a molecular weight of 482.68 g/mol, XLogP of 7.90, 10 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-fluorophenyl]-3-ethyl-6,6-dimethylheptane-1,4-dione is sourced from PubChem (CID 149098778), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).