[(8R,9S,13S,14S,15R)-15-[3-[(2,4-difluorophenyl)methylamino]-3-oxopropyl]-17,17-difluoro-13-methyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-3-yl]boronic acid

C28H32BF4NO3 — CID 68805580

IUPAC[(8R,9S,13S,14S,15R)-15-[3-[(2,4-difluorophenyl)methylamino]-3-oxopropyl]-17,17-difluoro-13-methyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-3-yl]boronic acid
SMILESC[C@]12CC[C@@H]3c4ccc(B(O)O)cc4CC[C@H]3[C@@H]1[C@H](CCC(=O)NCc1ccc(F)cc1F)CC2(F)F
InChIInChI=1S/C28H32BF4NO3/c1-27-11-10-22-21-8-5-19(29(36)37)12-16(21)3-7-23(22)26(27)17(14-28(27,32)33)4-9-25(35)34-15-18-2-6-20(30)13-24(18)31/h2,5-6,8,12-13,17,22-23,26,36-37H,3-4,7,9-11,14-15H2,1H3,(H,34,35)/t17-,22-,23-,26+,27+/m1/s1
InChIKeyOEKZPEYKORLPDS-QTMNGEDBSA-N
MW517.37 g/mol
LogP4.46
Rot. Bonds6

About [(8R,9S,13S,14S,15R)-15-[3-[(2,4-difluorophenyl)methylamino]-3-oxopropyl]-17,17-difluoro-13-methyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-3-yl]boronic acid

[(8R,9S,13S,14S,15R)-15-[3-[(2,4-difluorophenyl)methylamino]-3-oxopropyl]-17,17-difluoro-13-methyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-3-yl]boronic acid (PubChem CID 68805580) has the molecular formula C28H32BF4NO3 and a molecular weight of 517.37 g/mol. Its IUPAC name is [(8R,9S,13S,14S,15R)-15-[3-[(2,4-difluorophenyl)methylamino]-3-oxopropyl]-17,17-difluoro-13-methyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-3-yl]boronic acid.

Molecular Properties

Compound Name[(8R,9S,13S,14S,15R)-15-[3-[(2,4-difluorophenyl)methylamino]-3-oxopropyl]-17,17-difluoro-13-methyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-3-yl]boronic acid
PubChem CID68805580
Molecular FormulaC28H32BF4NO3
Molecular Weight517.37 g/mol
Exact Mass517.24
IUPAC Name[(8R,9S,13S,14S,15R)-15-[3-[(2,4-difluorophenyl)methylamino]-3-oxopropyl]-17,17-difluoro-13-methyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-3-yl]boronic acid
SMILESC[C@]12CC[C@@H]3c4ccc(B(O)O)cc4CC[C@H]3[C@@H]1[C@H](CCC(=O)NCc1ccc(F)cc1F)CC2(F)F
InChIInChI=1S/C28H32BF4NO3/c1-27-11-10-22-21-8-5-19(29(36)37)12-16(21)3-7-23(22)26(27)17(14-28(27,32)33)4-9-25(35)34-15-18-2-6-20(30)13-24(18)31/h2,5-6,8,12-13,17,22-23,26,36-37H,3-4,7,9-11,14-15H2,1H3,(H,34,35)/t17-,22-,23-,26+,27+/m1/s1
InChIKeyOEKZPEYKORLPDS-QTMNGEDBSA-N
XLogP4.46
TPSA69.56 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500517.37
LogP ≤ 54.46
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'heavy_metal', 'substructure': 'N/A'}

Analyze [(8R,9S,13S,14S,15R)-15-[3-[(2,4-difluorophenyl)methylamino]-3-oxopropyl]-17,17-difluoro-13-methyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-3-yl]boronic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of [(8R,9S,13S,14S,15R)-15-[3-[(2,4-difluorophenyl)methylamino]-3-oxopropyl]-17,17-difluoro-13-methyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-3-yl]boronic acid?
The IUPAC name of [(8R,9S,13S,14S,15R)-15-[3-[(2,4-difluorophenyl)methylamino]-3-oxopropyl]-17,17-difluoro-13-methyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-3-yl]boronic acid (CID 68805580) is [(8R,9S,13S,14S,15R)-15-[3-[(2,4-difluorophenyl)methylamino]-3-oxopropyl]-17,17-difluoro-13-methyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-3-yl]boronic acid.
What is the SMILES notation for [(8R,9S,13S,14S,15R)-15-[3-[(2,4-difluorophenyl)methylamino]-3-oxopropyl]-17,17-difluoro-13-methyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-3-yl]boronic acid?
The canonical SMILES for [(8R,9S,13S,14S,15R)-15-[3-[(2,4-difluorophenyl)methylamino]-3-oxopropyl]-17,17-difluoro-13-methyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-3-yl]boronic acid is C[C@]12CC[C@@H]3c4ccc(B(O)O)cc4CC[C@H]3[C@@H]1[C@H](CCC(=O)NCc1ccc(F)cc1F)CC2(F)F.
What is the InChIKey of [(8R,9S,13S,14S,15R)-15-[3-[(2,4-difluorophenyl)methylamino]-3-oxopropyl]-17,17-difluoro-13-methyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-3-yl]boronic acid?
The InChIKey is OEKZPEYKORLPDS-QTMNGEDBSA-N. The full InChI is InChI=1S/C28H32BF4NO3/c1-27-11-10-22-21-8-5-19(29(36)37)12-16(21)3-7-23(22)26(27)17(14-28(27,32)33)4-9-25(35)34-15-18-2-6-20(30)13-24(18)31/h2,5-6,8,12-13,17,22-23,26,36-37H,3-4,7,9-11,14-15H2,1H3,(H,34,35)/t17-,22-,23-,26+,27+/m1/s1.
What are the key properties of [(8R,9S,13S,14S,15R)-15-[3-[(2,4-difluorophenyl)methylamino]-3-oxopropyl]-17,17-difluoro-13-methyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-3-yl]boronic acid?
[(8R,9S,13S,14S,15R)-15-[3-[(2,4-difluorophenyl)methylamino]-3-oxopropyl]-17,17-difluoro-13-methyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-3-yl]boronic acid has a molecular weight of 517.37 g/mol, XLogP of 4.46, 6 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [(8R,9S,13S,14S,15R)-15-[3-[(2,4-difluorophenyl)methylamino]-3-oxopropyl]-17,17-difluoro-13-methyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-3-yl]boronic acid is sourced from PubChem (CID 68805580), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).