1-(6-fluoro-3,13-dimethyl-1,2,3,4,5,6,7,8,9,10,11,12,14,15,16,17-hexadecahydrocyclopenta[a]phenanthren-17-yl)-2-(triazol-2-yl)ethanone

C23H34FN3O — CID 144966433

IUPAC1-(6-fluoro-3,13-dimethyl-1,2,3,4,5,6,7,8,9,10,11,12,14,15,16,17-hexadecahydrocyclopenta[a]phenanthren-17-yl)-2-(triazol-2-yl)ethanone
SMILESCC1CCC2C(C1)C(F)CC1C2CCC2(C)C(C(=O)Cn3nccn3)CCC12
InChIInChI=1S/C23H34FN3O/c1-14-3-4-15-16-7-8-23(2)19(17(16)12-21(24)18(15)11-14)5-6-20(23)22(28)13-27-25-9-10-26-27/h9-10,14-21H,3-8,11-13H2,1-2H3
InChIKeyBHWIEAZABKYTIV-UHFFFAOYSA-N
MW387.54 g/mol
LogP4.70
Rot. Bonds3

About 1-(6-fluoro-3,13-dimethyl-1,2,3,4,5,6,7,8,9,10,11,12,14,15,16,17-hexadecahydrocyclopenta[a]phenanthren-17-yl)-2-(triazol-2-yl)ethanone

1-(6-fluoro-3,13-dimethyl-1,2,3,4,5,6,7,8,9,10,11,12,14,15,16,17-hexadecahydrocyclopenta[a]phenanthren-17-yl)-2-(triazol-2-yl)ethanone (PubChem CID 144966433) has the molecular formula C23H34FN3O and a molecular weight of 387.54 g/mol. Its IUPAC name is 1-(6-fluoro-3,13-dimethyl-1,2,3,4,5,6,7,8,9,10,11,12,14,15,16,17-hexadecahydrocyclopenta[a]phenanthren-17-yl)-2-(triazol-2-yl)ethanone.

Molecular Properties

Compound Name1-(6-fluoro-3,13-dimethyl-1,2,3,4,5,6,7,8,9,10,11,12,14,15,16,17-hexadecahydrocyclopenta[a]phenanthren-17-yl)-2-(triazol-2-yl)ethanone
PubChem CID144966433
Molecular FormulaC23H34FN3O
Molecular Weight387.54 g/mol
Exact Mass387.27
IUPAC Name1-(6-fluoro-3,13-dimethyl-1,2,3,4,5,6,7,8,9,10,11,12,14,15,16,17-hexadecahydrocyclopenta[a]phenanthren-17-yl)-2-(triazol-2-yl)ethanone
SMILESCC1CCC2C(C1)C(F)CC1C2CCC2(C)C(C(=O)Cn3nccn3)CCC12
InChIInChI=1S/C23H34FN3O/c1-14-3-4-15-16-7-8-23(2)19(17(16)12-21(24)18(15)11-14)5-6-20(23)22(28)13-27-25-9-10-26-27/h9-10,14-21H,3-8,11-13H2,1-2H3
InChIKeyBHWIEAZABKYTIV-UHFFFAOYSA-N
XLogP4.70
TPSA47.78 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500387.54
LogP ≤ 54.70
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze 1-(6-fluoro-3,13-dimethyl-1,2,3,4,5,6,7,8,9,10,11,12,14,15,16,17-hexadecahydrocyclopenta[a]phenanthren-17-yl)-2-(triazol-2-yl)ethanone with MolForge

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Related Compounds

1-[(3R,5R,6R,8R,9S,10R,13S,14S,17S)-6-fluoro-3-hydroxy-3,13-dimethyl-2,4,5,6,7,8,9,10,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]-2-(triazol-1-yl)ethanone;1-[(3R,5S,6R,8R,9S,10R,13S,14S,17S)-6-fluoro-3-hydroxy-3,13-dimethyl-2,4,5,6,7,8,9,10,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]-2-(triazol-1-yl)ethanone;1-[(3R,5R,6R,8R,9S,10R,13S,14S,17S)-6-fluoro-3-hydroxy-3,13-dimethyl-2,4,5,6,7,8,9,10,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]-2-(triazol-2-yl)ethanone;1-[(3R,5S,6R,8R,9S,10R,13S,14S,17S)-6-fluoro-3-hydroxy-3,13-dimethyl-2,4,5,6,7,8,9,10,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]-2-(triazol-2-yl)ethanone
CID 160549031
1-[10-(methoxymethyl)-3,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]-2-(triazol-2-yl)ethanone
CID 144797556
1-[(3R,5R,10S,13S,17S)-3-(fluoromethyl)-3-hydroxy-13-methyl-2,4,5,6,7,8,9,10,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]-2-(triazol-2-yl)ethanone
CID 118442429
ethane;1-(6-fluoro-3,13-dimethyl-1,2,3,4,5,6,7,8,9,10,11,12,14,15,16,17-hexadecahydrocyclopenta[a]phenanthren-17-yl)-2-pyrazol-1-ylethanone;1-(2-methoxy-3,13-dimethyl-1,2,3,4,5,6,7,8,9,10,11,12,14,15,16,17-hexadecahydrocyclopenta[a]phenanthren-17-yl)-2-pyrazol-1-ylethanone;(3E)-3-methylsulfinylpenta-1,3-diene
CID 144732639
2-(tetrazol-2-yl)-1-(3,10,13-trimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl)ethanone
CID 145065088
1-[(3R,5R,10S,13S,17S)-3-(2-cyclopropylethynyl)-3-hydroxy-13-methyl-2,4,5,6,7,8,9,10,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]-2-(triazol-2-yl)ethanone
CID 118442453
1-[(3S,5R,8R,9R,10S,13S,14S,17S)-3,13-dimethyl-1,2,3,4,5,6,7,8,9,10,11,12,14,15,16,17-hexadecahydrocyclopenta[a]phenanthren-17-yl]-2-(4-methylpyrazol-1-yl)ethanone
CID 155395267
1-[(3S,5R,8S,10R,13S,17S)-10-fluoro-3,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]-2-(tetrazol-2-yl)ethanone
CID 139403470
1-[(3R,5R,6R,8R,9S,10R,13S,14S,17S)-6-fluoro-3-hydroxy-3,13-dimethyl-2,4,5,6,7,8,9,10,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]-2-piperidin-1-ylethanone
CID 130318903
1-[(3R,5S,8S,9S,10S,13S,14S,17S)-10-ethyl-3-hydroxy-3,13-dimethyl-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]-2-(triazol-2-yl)ethanone
CID 122471550
1-[(1S,2R,5R,11R,12S,15S,16S)-6,6-difluoro-5-hydroxy-16-methyl-15-pentacyclo[9.7.0.02,8.05,7.012,16]octadec-8-enyl]-2-(triazol-2-yl)ethanone
CID 162591889
1-[(1R,3aR,5aS,6S,10aS)-1-hydroxy-1,5a-dimethyl-2,3,3a,3b,4,5,6,7,8,8a,8b,9,10,10a-tetradecahydroindeno[5,4-e]inden-6-yl]-2-pyrazol-1-ylethanone
CID 165371741

Frequently Asked Questions

What is the IUPAC name of 1-(6-fluoro-3,13-dimethyl-1,2,3,4,5,6,7,8,9,10,11,12,14,15,16,17-hexadecahydrocyclopenta[a]phenanthren-17-yl)-2-(triazol-2-yl)ethanone?
The IUPAC name of 1-(6-fluoro-3,13-dimethyl-1,2,3,4,5,6,7,8,9,10,11,12,14,15,16,17-hexadecahydrocyclopenta[a]phenanthren-17-yl)-2-(triazol-2-yl)ethanone (CID 144966433) is 1-(6-fluoro-3,13-dimethyl-1,2,3,4,5,6,7,8,9,10,11,12,14,15,16,17-hexadecahydrocyclopenta[a]phenanthren-17-yl)-2-(triazol-2-yl)ethanone.
What is the SMILES notation for 1-(6-fluoro-3,13-dimethyl-1,2,3,4,5,6,7,8,9,10,11,12,14,15,16,17-hexadecahydrocyclopenta[a]phenanthren-17-yl)-2-(triazol-2-yl)ethanone?
The canonical SMILES for 1-(6-fluoro-3,13-dimethyl-1,2,3,4,5,6,7,8,9,10,11,12,14,15,16,17-hexadecahydrocyclopenta[a]phenanthren-17-yl)-2-(triazol-2-yl)ethanone is CC1CCC2C(C1)C(F)CC1C2CCC2(C)C(C(=O)Cn3nccn3)CCC12.
What is the InChIKey of 1-(6-fluoro-3,13-dimethyl-1,2,3,4,5,6,7,8,9,10,11,12,14,15,16,17-hexadecahydrocyclopenta[a]phenanthren-17-yl)-2-(triazol-2-yl)ethanone?
The InChIKey is BHWIEAZABKYTIV-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H34FN3O/c1-14-3-4-15-16-7-8-23(2)19(17(16)12-21(24)18(15)11-14)5-6-20(23)22(28)13-27-25-9-10-26-27/h9-10,14-21H,3-8,11-13H2,1-2H3.
What are the key properties of 1-(6-fluoro-3,13-dimethyl-1,2,3,4,5,6,7,8,9,10,11,12,14,15,16,17-hexadecahydrocyclopenta[a]phenanthren-17-yl)-2-(triazol-2-yl)ethanone?
1-(6-fluoro-3,13-dimethyl-1,2,3,4,5,6,7,8,9,10,11,12,14,15,16,17-hexadecahydrocyclopenta[a]phenanthren-17-yl)-2-(triazol-2-yl)ethanone has a molecular weight of 387.54 g/mol, XLogP of 4.70, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(6-fluoro-3,13-dimethyl-1,2,3,4,5,6,7,8,9,10,11,12,14,15,16,17-hexadecahydrocyclopenta[a]phenanthren-17-yl)-2-(triazol-2-yl)ethanone is sourced from PubChem (CID 144966433), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).