1-[(3S,5R,8R,10S,13S,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-(6-fluoroindazol-2-yl)ethanone

C28H37FN2O — CID 144732452

IUPAC1-[(3S,5R,8R,10S,13S,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-(6-fluoroindazol-2-yl)ethanone
SMILESC[C@H]1CC[C@@H]2C3CC[C@@]4(C)C(CC[C@@H]4C(=O)Cn4cc5ccc(F)cc5n4)[C@@H]3CC[C@@H]2C1
InChIInChI=1S/C28H37FN2O/c1-17-3-7-21-18(13-17)5-8-23-22(21)11-12-28(2)24(23)9-10-25(28)27(32)16-31-15-19-4-6-20(29)14-26(19)30-31/h4,6,14-15,17-18,21-25H,3,5,7-13,16H2,1-2H3/t17-,18+,21-,22?,23+,24?,25+,28-/m0/s1
InChIKeyLHFJTVOZQWRNLP-ZXQFGZHYSA-N
MW436.62 g/mol
LogP6.65
Rot. Bonds3

About 1-[(3S,5R,8R,10S,13S,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-(6-fluoroindazol-2-yl)ethanone

1-[(3S,5R,8R,10S,13S,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-(6-fluoroindazol-2-yl)ethanone (PubChem CID 144732452) has the molecular formula C28H37FN2O and a molecular weight of 436.62 g/mol. Its IUPAC name is 1-[(3S,5R,8R,10S,13S,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-(6-fluoroindazol-2-yl)ethanone.

Molecular Properties

Compound Name1-[(3S,5R,8R,10S,13S,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-(6-fluoroindazol-2-yl)ethanone
PubChem CID144732452
Molecular FormulaC28H37FN2O
Molecular Weight436.62 g/mol
Exact Mass436.29
IUPAC Name1-[(3S,5R,8R,10S,13S,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-(6-fluoroindazol-2-yl)ethanone
SMILESC[C@H]1CC[C@@H]2C3CC[C@@]4(C)C(CC[C@@H]4C(=O)Cn4cc5ccc(F)cc5n4)[C@@H]3CC[C@@H]2C1
InChIInChI=1S/C28H37FN2O/c1-17-3-7-21-18(13-17)5-8-23-22(21)11-12-28(2)24(23)9-10-25(28)27(32)16-31-15-19-4-6-20(29)14-26(19)30-31/h4,6,14-15,17-18,21-25H,3,5,7-13,16H2,1-2H3/t17-,18+,21-,22?,23+,24?,25+,28-/m0/s1
InChIKeyLHFJTVOZQWRNLP-ZXQFGZHYSA-N
XLogP6.65
TPSA34.89 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500436.62
LogP ≤ 56.65
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze 1-[(3S,5R,8R,10S,13S,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-(6-fluoroindazol-2-yl)ethanone with MolForge

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Related Compounds

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-(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-indazol-2-ylethanone
CID 123955110
2-(5-fluorobenzotriazol-2-yl)-1-[(3R,5R,8R,9R,10S,13S,14S,17S)-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]ethanone
CID 86298009
1-(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-pyrazolo[4,3-c]pyridin-2-ylethanone
CID 123410188
2-(5-fluoropyrazolo[3,4-c]pyridin-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 145065306
2-(3-chloroindazol-1-yl)-1-(3,13-dimethyl-1,2,3,4,5,6,7,8,9,10,11,12,14,15,16,17-hexadecahydrocyclopenta[a]phenanthren-17-yl)ethanone
CID 144732519
(3,5-difluorophenyl)-(3,13-dimethyl-1,2,3,4,5,6,7,8,9,10,11,12,14,15,16,17-hexadecahydrocyclopenta[a]phenanthren-17-yl)methanone;ethane
CID 145087733
2-bromo-1-[(3S,8R,10S,13S,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]ethanone
CID 166839719
1-(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-pyrazolo[3,4-d]pyrimidin-2-ylethanone
CID 123798391
2-(5-fluorobenzotriazol-1-yl)-1-[(3R,5R,8R,10S,13S,14S,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]ethanone
CID 155180640
1-[(3R,5R,8R,9R,10S,13S,14S,17S)-3-ethyl-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-(6-fluorobenzotriazol-1-yl)ethanone
CID 86296015
2-(5-methoxyindazol-2-yl)-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]ethanone
CID 145142672

Frequently Asked Questions

What is the IUPAC name of 1-[(3S,5R,8R,10S,13S,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-(6-fluoroindazol-2-yl)ethanone?
The IUPAC name of 1-[(3S,5R,8R,10S,13S,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-(6-fluoroindazol-2-yl)ethanone (CID 144732452) is 1-[(3S,5R,8R,10S,13S,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-(6-fluoroindazol-2-yl)ethanone.
What is the SMILES notation for 1-[(3S,5R,8R,10S,13S,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-(6-fluoroindazol-2-yl)ethanone?
The canonical SMILES for 1-[(3S,5R,8R,10S,13S,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-(6-fluoroindazol-2-yl)ethanone is C[C@H]1CC[C@@H]2C3CC[C@@]4(C)C(CC[C@@H]4C(=O)Cn4cc5ccc(F)cc5n4)[C@@H]3CC[C@@H]2C1.
What is the InChIKey of 1-[(3S,5R,8R,10S,13S,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-(6-fluoroindazol-2-yl)ethanone?
The InChIKey is LHFJTVOZQWRNLP-ZXQFGZHYSA-N. The full InChI is InChI=1S/C28H37FN2O/c1-17-3-7-21-18(13-17)5-8-23-22(21)11-12-28(2)24(23)9-10-25(28)27(32)16-31-15-19-4-6-20(29)14-26(19)30-31/h4,6,14-15,17-18,21-25H,3,5,7-13,16H2,1-2H3/t17-,18+,21-,22?,23+,24?,25+,28-/m0/s1.
What are the key properties of 1-[(3S,5R,8R,10S,13S,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-(6-fluoroindazol-2-yl)ethanone?
1-[(3S,5R,8R,10S,13S,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-(6-fluoroindazol-2-yl)ethanone has a molecular weight of 436.62 g/mol, XLogP of 6.65, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3S,5R,8R,10S,13S,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-(6-fluoroindazol-2-yl)ethanone is sourced from PubChem (CID 144732452), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).