11-[4-(dimethylamino)-3-fluorophenyl]-17-hydroxy-13-methyl-2,6,7,8,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-3-one

C26H32FNO2 — CID 145342510

IUPAC11-[4-(dimethylamino)-3-fluorophenyl]-17-hydroxy-13-methyl-2,6,7,8,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-3-one
SMILESCN(C)c1ccc(C2CC3(C)C(O)CCC3C3CCC4=CC(=O)CCC4=C23)cc1F
InChIInChI=1S/C26H32FNO2/c1-26-14-20(16-5-10-23(28(2)3)22(27)13-16)25-18-8-6-17(29)12-15(18)4-7-19(25)21(26)9-11-24(26)30/h5,10,12-13,19-21,24,30H,4,6-9,11,14H2,1-3H3
InChIKeyAKWIYQSHLHBNJT-UHFFFAOYSA-N
MW409.55 g/mol
LogP5.15
Rot. Bonds2

About 11-[4-(dimethylamino)-3-fluorophenyl]-17-hydroxy-13-methyl-2,6,7,8,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-3-one

11-[4-(dimethylamino)-3-fluorophenyl]-17-hydroxy-13-methyl-2,6,7,8,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-3-one (PubChem CID 145342510) has the molecular formula C26H32FNO2 and a molecular weight of 409.55 g/mol. Its IUPAC name is 11-[4-(dimethylamino)-3-fluorophenyl]-17-hydroxy-13-methyl-2,6,7,8,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-3-one.

Molecular Properties

Compound Name11-[4-(dimethylamino)-3-fluorophenyl]-17-hydroxy-13-methyl-2,6,7,8,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-3-one
PubChem CID145342510
Molecular FormulaC26H32FNO2
Molecular Weight409.55 g/mol
Exact Mass409.24
IUPAC Name11-[4-(dimethylamino)-3-fluorophenyl]-17-hydroxy-13-methyl-2,6,7,8,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-3-one
SMILESCN(C)c1ccc(C2CC3(C)C(O)CCC3C3CCC4=CC(=O)CCC4=C23)cc1F
InChIInChI=1S/C26H32FNO2/c1-26-14-20(16-5-10-23(28(2)3)22(27)13-16)25-18-8-6-17(29)12-15(18)4-7-19(25)21(26)9-11-24(26)30/h5,10,12-13,19-21,24,30H,4,6-9,11,14H2,1-3H3
InChIKeyAKWIYQSHLHBNJT-UHFFFAOYSA-N
XLogP5.15
TPSA40.54 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500409.55
LogP ≤ 55.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

(8S,11R,13S,14S)-11-[4-(dimethylamino)phenyl]-17-hydroxy-13-methyl-2,6,7,8,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-3-one
CID 46783213
(8S,13S,14R,17R)-11-[4-(dimethylamino)phenyl]-17-hydroxy-13-methyl-2,6,7,8,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-3-one
CID 54073976
11-[4-(dimethylamino)-3-fluoro-5-methylphenyl]-17-hydroxy-13-methyl-2,6,7,8,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-3-one;prop-1-yne
CID 145342789
11-[4-(dimethylamino)-3,5-difluorophenyl]-17-hydroxy-13-methyl-2,6,7,8,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-3-one;3,3-dimethylbut-1-yne
CID 145342557
11-(4-tert-butylphenyl)-17-hydroxy-13-methyl-2,6,7,8,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-3-one
CID 145342489
11-(4-cyclohexylphenyl)-17-hydroxy-13-methyl-2,6,7,8,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-3-one
CID 155181559
11-(3,5-difluoro-4-methylphenyl)-17-hydroxy-13-methyl-2,6,7,8,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-3-one;4-ethynyl-N,N-dimethylaniline
CID 145342537
(8S,13S,14S)-11-[4-(2-chloroethyl)phenyl]-17-hydroxy-13-methyl-2,6,7,8,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-3-one
CID 91564183
11-(2,3-dihydro-1,4-benzodioxin-6-yl)-17-hydroxy-13-methyl-2,6,7,8,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-3-one;ethane;prop-1-yne
CID 145342814
17-hydroxy-11-[3-(1-hydroxyethyl)phenyl]-13-methyl-2,6,7,8,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-3-one
CID 145342784
(8S,11R,13S,14S,17S)-11-[4-(dimethylamino)-3-fluorophenyl]-17-(3,3-dimethylbut-1-ynyl)-17-hydroxy-13-methyl-1,2,6,7,8,11,12,14,15,16-decahydrocyclopenta[a]phenanthren-3-one
CID 129304732
11-(3,5-difluorophenyl)-17-hydroxy-13-methyl-2,6,7,8,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-3-one;ethynylcyclopropane
CID 145342474

Frequently Asked Questions

What is the IUPAC name of 11-[4-(dimethylamino)-3-fluorophenyl]-17-hydroxy-13-methyl-2,6,7,8,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-3-one?
The IUPAC name of 11-[4-(dimethylamino)-3-fluorophenyl]-17-hydroxy-13-methyl-2,6,7,8,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-3-one (CID 145342510) is 11-[4-(dimethylamino)-3-fluorophenyl]-17-hydroxy-13-methyl-2,6,7,8,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-3-one.
What is the SMILES notation for 11-[4-(dimethylamino)-3-fluorophenyl]-17-hydroxy-13-methyl-2,6,7,8,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-3-one?
The canonical SMILES for 11-[4-(dimethylamino)-3-fluorophenyl]-17-hydroxy-13-methyl-2,6,7,8,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-3-one is CN(C)c1ccc(C2CC3(C)C(O)CCC3C3CCC4=CC(=O)CCC4=C23)cc1F.
What is the InChIKey of 11-[4-(dimethylamino)-3-fluorophenyl]-17-hydroxy-13-methyl-2,6,7,8,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-3-one?
The InChIKey is AKWIYQSHLHBNJT-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H32FNO2/c1-26-14-20(16-5-10-23(28(2)3)22(27)13-16)25-18-8-6-17(29)12-15(18)4-7-19(25)21(26)9-11-24(26)30/h5,10,12-13,19-21,24,30H,4,6-9,11,14H2,1-3H3.
What are the key properties of 11-[4-(dimethylamino)-3-fluorophenyl]-17-hydroxy-13-methyl-2,6,7,8,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-3-one?
11-[4-(dimethylamino)-3-fluorophenyl]-17-hydroxy-13-methyl-2,6,7,8,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-3-one has a molecular weight of 409.55 g/mol, XLogP of 5.15, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 11-[4-(dimethylamino)-3-fluorophenyl]-17-hydroxy-13-methyl-2,6,7,8,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-3-one is sourced from PubChem (CID 145342510), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).