1-[(13S)-3-fluoro-13-methyl-6,7,8,9,11,12,14,15-octahydrocyclopenta[a]phenanthren-17-yl]benzimidazole

C25H25FN2 — CID 11856684

IUPAC1-[(13S)-3-fluoro-13-methyl-6,7,8,9,11,12,14,15-octahydrocyclopenta[a]phenanthren-17-yl]benzimidazole
SMILESC[C@]12CCC3c4ccc(F)cc4CCC3C1CC=C2n1cnc2ccccc21
InChIInChI=1S/C25H25FN2/c1-25-13-12-19-18-9-7-17(26)14-16(18)6-8-20(19)21(25)10-11-24(25)28-15-27-22-4-2-3-5-23(22)28/h2-5,7,9,11,14-15,19-21H,6,8,10,12-13H2,1H3/t19?,20?,21?,25-/m0/s1
InChIKeyBZVSJJCIYUPNBO-CTSGKLTCSA-N
MW372.49 g/mol
LogP6.18
Rot. Bonds1

About 1-[(13S)-3-fluoro-13-methyl-6,7,8,9,11,12,14,15-octahydrocyclopenta[a]phenanthren-17-yl]benzimidazole

1-[(13S)-3-fluoro-13-methyl-6,7,8,9,11,12,14,15-octahydrocyclopenta[a]phenanthren-17-yl]benzimidazole (PubChem CID 11856684) has the molecular formula C25H25FN2 and a molecular weight of 372.49 g/mol. Its IUPAC name is 1-[(13S)-3-fluoro-13-methyl-6,7,8,9,11,12,14,15-octahydrocyclopenta[a]phenanthren-17-yl]benzimidazole.

Molecular Properties

Compound Name1-[(13S)-3-fluoro-13-methyl-6,7,8,9,11,12,14,15-octahydrocyclopenta[a]phenanthren-17-yl]benzimidazole
PubChem CID11856684
Molecular FormulaC25H25FN2
Molecular Weight372.49 g/mol
Exact Mass372.20
IUPAC Name1-[(13S)-3-fluoro-13-methyl-6,7,8,9,11,12,14,15-octahydrocyclopenta[a]phenanthren-17-yl]benzimidazole
SMILESC[C@]12CCC3c4ccc(F)cc4CCC3C1CC=C2n1cnc2ccccc21
InChIInChI=1S/C25H25FN2/c1-25-13-12-19-18-9-7-17(26)14-16(18)6-8-20(19)21(25)10-11-24(25)28-15-27-22-4-2-3-5-23(22)28/h2-5,7,9,11,14-15,19-21H,6,8,10,12-13H2,1H3/t19?,20?,21?,25-/m0/s1
InChIKeyBZVSJJCIYUPNBO-CTSGKLTCSA-N
XLogP6.18
TPSA17.82 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500372.49
LogP ≤ 56.18
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Analyze 1-[(13S)-3-fluoro-13-methyl-6,7,8,9,11,12,14,15-octahydrocyclopenta[a]phenanthren-17-yl]benzimidazole with MolForge

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

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 1-[(13S)-3-fluoro-13-methyl-6,7,8,9,11,12,14,15-octahydrocyclopenta[a]phenanthren-17-yl]benzimidazole?
The IUPAC name of 1-[(13S)-3-fluoro-13-methyl-6,7,8,9,11,12,14,15-octahydrocyclopenta[a]phenanthren-17-yl]benzimidazole (CID 11856684) is 1-[(13S)-3-fluoro-13-methyl-6,7,8,9,11,12,14,15-octahydrocyclopenta[a]phenanthren-17-yl]benzimidazole.
What is the SMILES notation for 1-[(13S)-3-fluoro-13-methyl-6,7,8,9,11,12,14,15-octahydrocyclopenta[a]phenanthren-17-yl]benzimidazole?
The canonical SMILES for 1-[(13S)-3-fluoro-13-methyl-6,7,8,9,11,12,14,15-octahydrocyclopenta[a]phenanthren-17-yl]benzimidazole is C[C@]12CCC3c4ccc(F)cc4CCC3C1CC=C2n1cnc2ccccc21.
What is the InChIKey of 1-[(13S)-3-fluoro-13-methyl-6,7,8,9,11,12,14,15-octahydrocyclopenta[a]phenanthren-17-yl]benzimidazole?
The InChIKey is BZVSJJCIYUPNBO-CTSGKLTCSA-N. The full InChI is InChI=1S/C25H25FN2/c1-25-13-12-19-18-9-7-17(26)14-16(18)6-8-20(19)21(25)10-11-24(25)28-15-27-22-4-2-3-5-23(22)28/h2-5,7,9,11,14-15,19-21H,6,8,10,12-13H2,1H3/t19?,20?,21?,25-/m0/s1.
What are the key properties of 1-[(13S)-3-fluoro-13-methyl-6,7,8,9,11,12,14,15-octahydrocyclopenta[a]phenanthren-17-yl]benzimidazole?
1-[(13S)-3-fluoro-13-methyl-6,7,8,9,11,12,14,15-octahydrocyclopenta[a]phenanthren-17-yl]benzimidazole has a molecular weight of 372.49 g/mol, XLogP of 6.18, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(13S)-3-fluoro-13-methyl-6,7,8,9,11,12,14,15-octahydrocyclopenta[a]phenanthren-17-yl]benzimidazole is sourced from PubChem (CID 11856684), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).