N,N-diethyl-3-[(13S,15R)-4-fluoro-13-methyl-17-oxo-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-15-yl]propanamide

C25H34FNO2 — CID 137355109

IUPACN,N-diethyl-3-[(13S,15R)-4-fluoro-13-methyl-17-oxo-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-15-yl]propanamide
SMILESCCN(CC)C(=O)CCC1CC(=O)[C@@]2(C)CCC3c4cccc(F)c4CCC3C12
InChIInChI=1S/C25H34FNO2/c1-4-27(5-2)23(29)12-9-16-15-22(28)25(3)14-13-18-17-7-6-8-21(26)19(17)10-11-20(18)24(16)25/h6-8,16,18,20,24H,4-5,9-15H2,1-3H3/t16?,18?,20?,24?,25-/m1/s1
InChIKeyUJFKGAWHOUMJAF-JZWHDXGGSA-N
MW399.55 g/mol
LogP5.13
Rot. Bonds5

About N,N-diethyl-3-[(13S,15R)-4-fluoro-13-methyl-17-oxo-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-15-yl]propanamide

N,N-diethyl-3-[(13S,15R)-4-fluoro-13-methyl-17-oxo-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-15-yl]propanamide (PubChem CID 137355109) has the molecular formula C25H34FNO2 and a molecular weight of 399.55 g/mol. Its IUPAC name is N,N-diethyl-3-[(13S,15R)-4-fluoro-13-methyl-17-oxo-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-15-yl]propanamide.

Molecular Properties

Compound NameN,N-diethyl-3-[(13S,15R)-4-fluoro-13-methyl-17-oxo-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-15-yl]propanamide
PubChem CID137355109
Molecular FormulaC25H34FNO2
Molecular Weight399.55 g/mol
Exact Mass399.26
IUPAC NameN,N-diethyl-3-[(13S,15R)-4-fluoro-13-methyl-17-oxo-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-15-yl]propanamide
SMILESCCN(CC)C(=O)CCC1CC(=O)[C@@]2(C)CCC3c4cccc(F)c4CCC3C12
InChIInChI=1S/C25H34FNO2/c1-4-27(5-2)23(29)12-9-16-15-22(28)25(3)14-13-18-17-7-6-8-21(26)19(17)10-11-20(18)24(16)25/h6-8,16,18,20,24H,4-5,9-15H2,1-3H3/t16?,18?,20?,24?,25-/m1/s1
InChIKeyUJFKGAWHOUMJAF-JZWHDXGGSA-N
XLogP5.13
TPSA37.38 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500399.55
LogP ≤ 55.13
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Analyze N,N-diethyl-3-[(13S,15R)-4-fluoro-13-methyl-17-oxo-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-15-yl]propanamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of N,N-diethyl-3-[(13S,15R)-4-fluoro-13-methyl-17-oxo-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-15-yl]propanamide?
The IUPAC name of N,N-diethyl-3-[(13S,15R)-4-fluoro-13-methyl-17-oxo-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-15-yl]propanamide (CID 137355109) is N,N-diethyl-3-[(13S,15R)-4-fluoro-13-methyl-17-oxo-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-15-yl]propanamide.
What is the SMILES notation for N,N-diethyl-3-[(13S,15R)-4-fluoro-13-methyl-17-oxo-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-15-yl]propanamide?
The canonical SMILES for N,N-diethyl-3-[(13S,15R)-4-fluoro-13-methyl-17-oxo-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-15-yl]propanamide is CCN(CC)C(=O)CCC1CC(=O)[C@@]2(C)CCC3c4cccc(F)c4CCC3C12.
What is the InChIKey of N,N-diethyl-3-[(13S,15R)-4-fluoro-13-methyl-17-oxo-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-15-yl]propanamide?
The InChIKey is UJFKGAWHOUMJAF-JZWHDXGGSA-N. The full InChI is InChI=1S/C25H34FNO2/c1-4-27(5-2)23(29)12-9-16-15-22(28)25(3)14-13-18-17-7-6-8-21(26)19(17)10-11-20(18)24(16)25/h6-8,16,18,20,24H,4-5,9-15H2,1-3H3/t16?,18?,20?,24?,25-/m1/s1.
What are the key properties of N,N-diethyl-3-[(13S,15R)-4-fluoro-13-methyl-17-oxo-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-15-yl]propanamide?
N,N-diethyl-3-[(13S,15R)-4-fluoro-13-methyl-17-oxo-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-15-yl]propanamide has a molecular weight of 399.55 g/mol, XLogP of 5.13, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N,N-diethyl-3-[(13S,15R)-4-fluoro-13-methyl-17-oxo-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-15-yl]propanamide is sourced from PubChem (CID 137355109), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).