(13S,15R)-15-[3-(4,5-dihydro-1,3-thiazol-2-ylamino)propyl]-4-fluoro-13-methyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-one

C24H31FN2OS — CID 174195966

IUPAC(13S,15R)-15-[3-(4,5-dihydro-1,3-thiazol-2-ylamino)propyl]-4-fluoro-13-methyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-one
SMILESC[C@]12CCC3c4cccc(F)c4CCC3C1C(CCCNC1=NCCS1)CC2=O
InChIInChI=1S/C24H31FN2OS/c1-24-10-9-17-16-5-2-6-20(25)18(16)7-8-19(17)22(24)15(14-21(24)28)4-3-11-26-23-27-12-13-29-23/h2,5-6,15,17,19,22H,3-4,7-14H2,1H3,(H,26,27)/t15?,17?,19?,22?,24-/m1/s1
InChIKeyFDHPSHRPVLAGQF-WURIDXQFSA-N
MW414.59 g/mol
LogP4.95
Rot. Bonds4

About (13S,15R)-15-[3-(4,5-dihydro-1,3-thiazol-2-ylamino)propyl]-4-fluoro-13-methyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-one

(13S,15R)-15-[3-(4,5-dihydro-1,3-thiazol-2-ylamino)propyl]-4-fluoro-13-methyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-one (PubChem CID 174195966) has the molecular formula C24H31FN2OS and a molecular weight of 414.59 g/mol. Its IUPAC name is (13S,15R)-15-[3-(4,5-dihydro-1,3-thiazol-2-ylamino)propyl]-4-fluoro-13-methyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-one.

Molecular Properties

Compound Name(13S,15R)-15-[3-(4,5-dihydro-1,3-thiazol-2-ylamino)propyl]-4-fluoro-13-methyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-one
PubChem CID174195966
Molecular FormulaC24H31FN2OS
Molecular Weight414.59 g/mol
Exact Mass414.21
IUPAC Name(13S,15R)-15-[3-(4,5-dihydro-1,3-thiazol-2-ylamino)propyl]-4-fluoro-13-methyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-one
SMILESC[C@]12CCC3c4cccc(F)c4CCC3C1C(CCCNC1=NCCS1)CC2=O
InChIInChI=1S/C24H31FN2OS/c1-24-10-9-17-16-5-2-6-20(25)18(16)7-8-19(17)22(24)15(14-21(24)28)4-3-11-26-23-27-12-13-29-23/h2,5-6,15,17,19,22H,3-4,7-14H2,1H3,(H,26,27)/t15?,17?,19?,22?,24-/m1/s1
InChIKeyFDHPSHRPVLAGQF-WURIDXQFSA-N
XLogP4.95
TPSA41.46 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500414.59
LogP ≤ 54.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze (13S,15R)-15-[3-(4,5-dihydro-1,3-thiazol-2-ylamino)propyl]-4-fluoro-13-methyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of (13S,15R)-15-[3-(4,5-dihydro-1,3-thiazol-2-ylamino)propyl]-4-fluoro-13-methyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-one?
The IUPAC name of (13S,15R)-15-[3-(4,5-dihydro-1,3-thiazol-2-ylamino)propyl]-4-fluoro-13-methyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-one (CID 174195966) is (13S,15R)-15-[3-(4,5-dihydro-1,3-thiazol-2-ylamino)propyl]-4-fluoro-13-methyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-one.
What is the SMILES notation for (13S,15R)-15-[3-(4,5-dihydro-1,3-thiazol-2-ylamino)propyl]-4-fluoro-13-methyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-one?
The canonical SMILES for (13S,15R)-15-[3-(4,5-dihydro-1,3-thiazol-2-ylamino)propyl]-4-fluoro-13-methyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-one is C[C@]12CCC3c4cccc(F)c4CCC3C1C(CCCNC1=NCCS1)CC2=O.
What is the InChIKey of (13S,15R)-15-[3-(4,5-dihydro-1,3-thiazol-2-ylamino)propyl]-4-fluoro-13-methyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-one?
The InChIKey is FDHPSHRPVLAGQF-WURIDXQFSA-N. The full InChI is InChI=1S/C24H31FN2OS/c1-24-10-9-17-16-5-2-6-20(25)18(16)7-8-19(17)22(24)15(14-21(24)28)4-3-11-26-23-27-12-13-29-23/h2,5-6,15,17,19,22H,3-4,7-14H2,1H3,(H,26,27)/t15?,17?,19?,22?,24-/m1/s1.
What are the key properties of (13S,15R)-15-[3-(4,5-dihydro-1,3-thiazol-2-ylamino)propyl]-4-fluoro-13-methyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-one?
(13S,15R)-15-[3-(4,5-dihydro-1,3-thiazol-2-ylamino)propyl]-4-fluoro-13-methyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-one has a molecular weight of 414.59 g/mol, XLogP of 4.95, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (13S,15R)-15-[3-(4,5-dihydro-1,3-thiazol-2-ylamino)propyl]-4-fluoro-13-methyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-one is sourced from PubChem (CID 174195966), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).