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

C25H34FNO2 — CID 137355089

IUPACN,N-diethyl-3-[(13S,15R)-3-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)CCC3c4ccc(F)cc4CCC3C12
InChIInChI=1S/C25H34FNO2/c1-4-27(5-2)23(29)11-7-17-15-22(28)25(3)13-12-20-19-10-8-18(26)14-16(19)6-9-21(20)24(17)25/h8,10,14,17,20-21,24H,4-7,9,11-13,15H2,1-3H3/t17?,20?,21?,24?,25-/m1/s1
InChIKeyIVWPICZOUPKWMQ-ZHCUPEAZSA-N
MW399.55 g/mol
LogP5.13
Rot. Bonds5

About N,N-diethyl-3-[(13S,15R)-3-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)-3-fluoro-13-methyl-17-oxo-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-15-yl]propanamide (PubChem CID 137355089) has the molecular formula C25H34FNO2 and a molecular weight of 399.55 g/mol. Its IUPAC name is N,N-diethyl-3-[(13S,15R)-3-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)-3-fluoro-13-methyl-17-oxo-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-15-yl]propanamide
PubChem CID137355089
Molecular FormulaC25H34FNO2
Molecular Weight399.55 g/mol
Exact Mass399.26
IUPAC NameN,N-diethyl-3-[(13S,15R)-3-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)CCC3c4ccc(F)cc4CCC3C12
InChIInChI=1S/C25H34FNO2/c1-4-27(5-2)23(29)11-7-17-15-22(28)25(3)13-12-20-19-10-8-18(26)14-16(19)6-9-21(20)24(17)25/h8,10,14,17,20-21,24H,4-7,9,11-13,15H2,1-3H3/t17?,20?,21?,24?,25-/m1/s1
InChIKeyIVWPICZOUPKWMQ-ZHCUPEAZSA-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)-3-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)-3-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)-3-fluoro-13-methyl-17-oxo-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-15-yl]propanamide (CID 137355089) is N,N-diethyl-3-[(13S,15R)-3-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)-3-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)-3-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)CCC3c4ccc(F)cc4CCC3C12.
What is the InChIKey of N,N-diethyl-3-[(13S,15R)-3-fluoro-13-methyl-17-oxo-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-15-yl]propanamide?
The InChIKey is IVWPICZOUPKWMQ-ZHCUPEAZSA-N. The full InChI is InChI=1S/C25H34FNO2/c1-4-27(5-2)23(29)11-7-17-15-22(28)25(3)13-12-20-19-10-8-18(26)14-16(19)6-9-21(20)24(17)25/h8,10,14,17,20-21,24H,4-7,9,11-13,15H2,1-3H3/t17?,20?,21?,24?,25-/m1/s1.
What are the key properties of N,N-diethyl-3-[(13S,15R)-3-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)-3-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)-3-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 137355089), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).