16-fluoro-10,13-dimethyl-3-(pyrrolidin-3-yloxyamino)-2,5,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthrene-6,17-dione

C23H33FN2O3 — CID 123359345

IUPAC16-fluoro-10,13-dimethyl-3-(pyrrolidin-3-yloxyamino)-2,5,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthrene-6,17-dione
SMILESCC12CCC3C(CC(=O)C4C=C(NOC5CCNC5)CCC43C)C1CC(F)C2=O
InChIInChI=1S/C23H33FN2O3/c1-22-6-3-13(26-29-14-5-8-25-12-14)9-18(22)20(27)10-15-16(22)4-7-23(2)17(15)11-19(24)21(23)28/h9,14-19,25-26H,3-8,10-12H2,1-2H3
InChIKeyWXZUJGVYKFSADW-UHFFFAOYSA-N
MW404.53 g/mol
LogP3.10
Rot. Bonds3

About 16-fluoro-10,13-dimethyl-3-(pyrrolidin-3-yloxyamino)-2,5,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthrene-6,17-dione

16-fluoro-10,13-dimethyl-3-(pyrrolidin-3-yloxyamino)-2,5,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthrene-6,17-dione (PubChem CID 123359345) has the molecular formula C23H33FN2O3 and a molecular weight of 404.53 g/mol. Its IUPAC name is 16-fluoro-10,13-dimethyl-3-(pyrrolidin-3-yloxyamino)-2,5,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthrene-6,17-dione.

Molecular Properties

Compound Name16-fluoro-10,13-dimethyl-3-(pyrrolidin-3-yloxyamino)-2,5,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthrene-6,17-dione
PubChem CID123359345
Molecular FormulaC23H33FN2O3
Molecular Weight404.53 g/mol
Exact Mass404.25
IUPAC Name16-fluoro-10,13-dimethyl-3-(pyrrolidin-3-yloxyamino)-2,5,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthrene-6,17-dione
SMILESCC12CCC3C(CC(=O)C4C=C(NOC5CCNC5)CCC43C)C1CC(F)C2=O
InChIInChI=1S/C23H33FN2O3/c1-22-6-3-13(26-29-14-5-8-25-12-14)9-18(22)20(27)10-15-16(22)4-7-23(2)17(15)11-19(24)21(23)28/h9,14-19,25-26H,3-8,10-12H2,1-2H3
InChIKeyWXZUJGVYKFSADW-UHFFFAOYSA-N
XLogP3.10
TPSA67.43 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500404.53
LogP ≤ 53.10
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze 16-fluoro-10,13-dimethyl-3-(pyrrolidin-3-yloxyamino)-2,5,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthrene-6,17-dione with MolForge

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Frequently Asked Questions

What is the IUPAC name of 16-fluoro-10,13-dimethyl-3-(pyrrolidin-3-yloxyamino)-2,5,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthrene-6,17-dione?
The IUPAC name of 16-fluoro-10,13-dimethyl-3-(pyrrolidin-3-yloxyamino)-2,5,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthrene-6,17-dione (CID 123359345) is 16-fluoro-10,13-dimethyl-3-(pyrrolidin-3-yloxyamino)-2,5,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthrene-6,17-dione.
What is the SMILES notation for 16-fluoro-10,13-dimethyl-3-(pyrrolidin-3-yloxyamino)-2,5,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthrene-6,17-dione?
The canonical SMILES for 16-fluoro-10,13-dimethyl-3-(pyrrolidin-3-yloxyamino)-2,5,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthrene-6,17-dione is CC12CCC3C(CC(=O)C4C=C(NOC5CCNC5)CCC43C)C1CC(F)C2=O.
What is the InChIKey of 16-fluoro-10,13-dimethyl-3-(pyrrolidin-3-yloxyamino)-2,5,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthrene-6,17-dione?
The InChIKey is WXZUJGVYKFSADW-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H33FN2O3/c1-22-6-3-13(26-29-14-5-8-25-12-14)9-18(22)20(27)10-15-16(22)4-7-23(2)17(15)11-19(24)21(23)28/h9,14-19,25-26H,3-8,10-12H2,1-2H3.
What are the key properties of 16-fluoro-10,13-dimethyl-3-(pyrrolidin-3-yloxyamino)-2,5,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthrene-6,17-dione?
16-fluoro-10,13-dimethyl-3-(pyrrolidin-3-yloxyamino)-2,5,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthrene-6,17-dione has a molecular weight of 404.53 g/mol, XLogP of 3.10, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 16-fluoro-10,13-dimethyl-3-(pyrrolidin-3-yloxyamino)-2,5,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthrene-6,17-dione is sourced from PubChem (CID 123359345), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).