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

C27H37F2N3O2 — CID 123680575

IUPAC2-(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
SMILESCC1(O)CCC2C(CCC3C2CCC2(C)C(C(=O)CN4NNc5cc(F)c(F)cc54)CCC32)C1
InChIInChI=1S/C27H37F2N3O2/c1-26(34)9-7-16-15(13-26)3-4-18-17(16)8-10-27(2)19(18)5-6-20(27)25(33)14-32-24-12-22(29)21(28)11-23(24)30-31-32/h11-12,15-20,30-31,34H,3-10,13-14H2,1-2H3
InChIKeyYBEDLYDPXZKVRB-UHFFFAOYSA-N
MW473.61 g/mol
LogP5.21
Rot. Bonds3

About 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

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 (PubChem CID 123680575) has the molecular formula C27H37F2N3O2 and a molecular weight of 473.61 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name2-(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
PubChem CID123680575
Molecular FormulaC27H37F2N3O2
Molecular Weight473.61 g/mol
Exact Mass473.29
IUPAC Name2-(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
SMILESCC1(O)CCC2C(CCC3C2CCC2(C)C(C(=O)CN4NNc5cc(F)c(F)cc54)CCC32)C1
InChIInChI=1S/C27H37F2N3O2/c1-26(34)9-7-16-15(13-26)3-4-18-17(16)8-10-27(2)19(18)5-6-20(27)25(33)14-32-24-12-22(29)21(28)11-23(24)30-31-32/h11-12,15-20,30-31,34H,3-10,13-14H2,1-2H3
InChIKeyYBEDLYDPXZKVRB-UHFFFAOYSA-N
XLogP5.21
TPSA64.60 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500473.61
LogP ≤ 55.21
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Analyze 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 with MolForge

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Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CC1(O)CCC2C(CCC3C2CCC2(C)C(C(=O)CN4NNc5cc(F)c(F)cc54)CCC32)C1.
What is the InChIKey of 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?
The InChIKey is YBEDLYDPXZKVRB-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H37F2N3O2/c1-26(34)9-7-16-15(13-26)3-4-18-17(16)8-10-27(2)19(18)5-6-20(27)25(33)14-32-24-12-22(29)21(28)11-23(24)30-31-32/h11-12,15-20,30-31,34H,3-10,13-14H2,1-2H3.
What are the key properties of 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?
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 has a molecular weight of 473.61 g/mol, XLogP of 5.21, 3 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 123680575), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).