2-(5-fluoro-2,3-dihydrobenzotriazol-1-yl)-1-[3-hydroxy-3-(methoxymethyl)-13-methyl-2,4,5,6,7,8,9,10,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]ethanone

C28H40FN3O3 — CID 123414096

IUPAC2-(5-fluoro-2,3-dihydrobenzotriazol-1-yl)-1-[3-hydroxy-3-(methoxymethyl)-13-methyl-2,4,5,6,7,8,9,10,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]ethanone
SMILESCOCC1(O)CCC2C(CCC3C2CCC2(C)C(C(=O)CN4NNc5cc(F)ccc54)CCC32)C1
InChIInChI=1S/C28H40FN3O3/c1-27-11-9-20-19-10-12-28(34,16-35-2)14-17(19)3-5-21(20)22(27)6-7-23(27)26(33)15-32-25-8-4-18(29)13-24(25)30-31-32/h4,8,13,17,19-23,30-31,34H,3,5-7,9-12,14-16H2,1-2H3
InChIKeyIRYXEDVCIFBWCG-UHFFFAOYSA-N
MW485.64 g/mol
LogP4.69
Rot. Bonds5

About 2-(5-fluoro-2,3-dihydrobenzotriazol-1-yl)-1-[3-hydroxy-3-(methoxymethyl)-13-methyl-2,4,5,6,7,8,9,10,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]ethanone

2-(5-fluoro-2,3-dihydrobenzotriazol-1-yl)-1-[3-hydroxy-3-(methoxymethyl)-13-methyl-2,4,5,6,7,8,9,10,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]ethanone (PubChem CID 123414096) has the molecular formula C28H40FN3O3 and a molecular weight of 485.64 g/mol. Its IUPAC name is 2-(5-fluoro-2,3-dihydrobenzotriazol-1-yl)-1-[3-hydroxy-3-(methoxymethyl)-13-methyl-2,4,5,6,7,8,9,10,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]ethanone.

Molecular Properties

Compound Name2-(5-fluoro-2,3-dihydrobenzotriazol-1-yl)-1-[3-hydroxy-3-(methoxymethyl)-13-methyl-2,4,5,6,7,8,9,10,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]ethanone
PubChem CID123414096
Molecular FormulaC28H40FN3O3
Molecular Weight485.64 g/mol
Exact Mass485.31
IUPAC Name2-(5-fluoro-2,3-dihydrobenzotriazol-1-yl)-1-[3-hydroxy-3-(methoxymethyl)-13-methyl-2,4,5,6,7,8,9,10,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]ethanone
SMILESCOCC1(O)CCC2C(CCC3C2CCC2(C)C(C(=O)CN4NNc5cc(F)ccc54)CCC32)C1
InChIInChI=1S/C28H40FN3O3/c1-27-11-9-20-19-10-12-28(34,16-35-2)14-17(19)3-5-21(20)22(27)6-7-23(27)26(33)15-32-25-8-4-18(29)13-24(25)30-31-32/h4,8,13,17,19-23,30-31,34H,3,5-7,9-12,14-16H2,1-2H3
InChIKeyIRYXEDVCIFBWCG-UHFFFAOYSA-N
XLogP4.69
TPSA73.83 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500485.64
LogP ≤ 54.69
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Analyze 2-(5-fluoro-2,3-dihydrobenzotriazol-1-yl)-1-[3-hydroxy-3-(methoxymethyl)-13-methyl-2,4,5,6,7,8,9,10,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]ethanone with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2-(2-amino-3,4-difluoroanilino)-1-[(3R,5S,8R,9S,10S,13S,14S,17S)-3-hydroxy-3,10,13-trimethyl-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]ethanone
CID 130354408
1-[(3R,5R,8R,9R,10S,13S,14S,17S)-3-(ethoxymethyl)-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-(5-fluoro-2,3-dihydrobenzotriazol-1-yl)ethanone
CID 117663824
2-(5,6-difluoro-2,3-dihydrobenzotriazol-1-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 117663950
2-(4,6-difluoro-2,3-dihydrobenzotriazol-1-yl)-1-[(3R,5S,8R,9S,10S,13S,14S,17S)-3-hydroxy-3,10,13-trimethyl-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]ethanone
CID 121292123
1-[6-[3-(Difluoromethyl)-3-hydroxypentyl]-3a-methyl-1,2,3,4,5,5a,6,7,8,9,9a,9b-dodecahydrocyclopenta[a]naphthalen-3-yl]-2-(6-fluoro-2,3-dihydrobenzotriazol-1-yl)ethanone
CID 123565444
2-(5,6-difluoro-2,3-dihydrobenzotriazol-1-yl)-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)ethanone
CID 123680575
2-(5-fluoro-2,3-dihydrobenzotriazol-1-yl)-1-[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 123788454
2-(6-Fluoro-1,3-dihydroindazol-2-yl)-1-[3-hydroxy-10-(methoxymethyl)-3,13-dimethyl-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]ethanone
CID 124022739
2-(N,2-diamino-3,4-difluoroanilino)-1-[(3S,17S)-10-(ethoxymethyl)-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 138660775
2-(N,6-diamino-2,3-difluoroanilino)-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 138660783
2-(N,2-diamino-4,6-difluoroanilino)-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 138660788
2-(N,2-diamino-3,4-difluoroanilino)-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 138660971

Frequently Asked Questions

What is the IUPAC name of 2-(5-fluoro-2,3-dihydrobenzotriazol-1-yl)-1-[3-hydroxy-3-(methoxymethyl)-13-methyl-2,4,5,6,7,8,9,10,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]ethanone?
The IUPAC name of 2-(5-fluoro-2,3-dihydrobenzotriazol-1-yl)-1-[3-hydroxy-3-(methoxymethyl)-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 123414096) is 2-(5-fluoro-2,3-dihydrobenzotriazol-1-yl)-1-[3-hydroxy-3-(methoxymethyl)-13-methyl-2,4,5,6,7,8,9,10,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]ethanone.
What is the SMILES notation for 2-(5-fluoro-2,3-dihydrobenzotriazol-1-yl)-1-[3-hydroxy-3-(methoxymethyl)-13-methyl-2,4,5,6,7,8,9,10,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]ethanone?
The canonical SMILES for 2-(5-fluoro-2,3-dihydrobenzotriazol-1-yl)-1-[3-hydroxy-3-(methoxymethyl)-13-methyl-2,4,5,6,7,8,9,10,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]ethanone is COCC1(O)CCC2C(CCC3C2CCC2(C)C(C(=O)CN4NNc5cc(F)ccc54)CCC32)C1.
What is the InChIKey of 2-(5-fluoro-2,3-dihydrobenzotriazol-1-yl)-1-[3-hydroxy-3-(methoxymethyl)-13-methyl-2,4,5,6,7,8,9,10,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]ethanone?
The InChIKey is IRYXEDVCIFBWCG-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H40FN3O3/c1-27-11-9-20-19-10-12-28(34,16-35-2)14-17(19)3-5-21(20)22(27)6-7-23(27)26(33)15-32-25-8-4-18(29)13-24(25)30-31-32/h4,8,13,17,19-23,30-31,34H,3,5-7,9-12,14-16H2,1-2H3.
What are the key properties of 2-(5-fluoro-2,3-dihydrobenzotriazol-1-yl)-1-[3-hydroxy-3-(methoxymethyl)-13-methyl-2,4,5,6,7,8,9,10,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]ethanone?
2-(5-fluoro-2,3-dihydrobenzotriazol-1-yl)-1-[3-hydroxy-3-(methoxymethyl)-13-methyl-2,4,5,6,7,8,9,10,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]ethanone has a molecular weight of 485.64 g/mol, XLogP of 4.69, 5 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(5-fluoro-2,3-dihydrobenzotriazol-1-yl)-1-[3-hydroxy-3-(methoxymethyl)-13-methyl-2,4,5,6,7,8,9,10,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]ethanone is sourced from PubChem (CID 123414096), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).