16-fluoro-6-imino-10,13-dimethyl-3-methylimino-1,2,4,5,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-17-one

C20H29FN2O — CID 123761118

IUPAC16-fluoro-6-imino-10,13-dimethyl-3-methylimino-1,2,4,5,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-17-one
SMILES[H]/N=C1\CC2C3CC(F)C(=O)C3(C)CCC2C2(C)CC/C(=N\C)CC12
InChIInChI=1S/C20H29FN2O/c1-19-6-4-11(23-3)8-15(19)17(22)9-12-13(19)5-7-20(2)14(12)10-16(21)18(20)24/h12-16,22H,4-10H2,1-3H3/b22-17+,23-11+
InChIKeyLTKDKIDNUORXQI-OTPWYYPSSA-N
MW332.46 g/mol
LogP4.25
Rot. Bonds

About 16-fluoro-6-imino-10,13-dimethyl-3-methylimino-1,2,4,5,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-17-one

16-fluoro-6-imino-10,13-dimethyl-3-methylimino-1,2,4,5,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-17-one (PubChem CID 123761118) has the molecular formula C20H29FN2O and a molecular weight of 332.46 g/mol. Its IUPAC name is 16-fluoro-6-imino-10,13-dimethyl-3-methylimino-1,2,4,5,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-17-one.

Molecular Properties

Compound Name16-fluoro-6-imino-10,13-dimethyl-3-methylimino-1,2,4,5,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-17-one
PubChem CID123761118
Molecular FormulaC20H29FN2O
Molecular Weight332.46 g/mol
Exact Mass332.23
IUPAC Name16-fluoro-6-imino-10,13-dimethyl-3-methylimino-1,2,4,5,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-17-one
SMILES[H]/N=C1\CC2C3CC(F)C(=O)C3(C)CCC2C2(C)CC/C(=N\C)CC12
InChIInChI=1S/C20H29FN2O/c1-19-6-4-11(23-3)8-15(19)17(22)9-12-13(19)5-7-20(2)14(12)10-16(21)18(20)24/h12-16,22H,4-10H2,1-3H3/b22-17+,23-11+
InChIKeyLTKDKIDNUORXQI-OTPWYYPSSA-N
XLogP4.25
TPSA53.28 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500332.46
LogP ≤ 54.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}

Analyze 16-fluoro-6-imino-10,13-dimethyl-3-methylimino-1,2,4,5,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-17-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of 16-fluoro-6-imino-10,13-dimethyl-3-methylimino-1,2,4,5,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-17-one?
The IUPAC name of 16-fluoro-6-imino-10,13-dimethyl-3-methylimino-1,2,4,5,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-17-one (CID 123761118) is 16-fluoro-6-imino-10,13-dimethyl-3-methylimino-1,2,4,5,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-17-one.
What is the SMILES notation for 16-fluoro-6-imino-10,13-dimethyl-3-methylimino-1,2,4,5,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-17-one?
The canonical SMILES for 16-fluoro-6-imino-10,13-dimethyl-3-methylimino-1,2,4,5,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-17-one is [H]/N=C1\CC2C3CC(F)C(=O)C3(C)CCC2C2(C)CC/C(=N\C)CC12.
What is the InChIKey of 16-fluoro-6-imino-10,13-dimethyl-3-methylimino-1,2,4,5,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-17-one?
The InChIKey is LTKDKIDNUORXQI-OTPWYYPSSA-N. The full InChI is InChI=1S/C20H29FN2O/c1-19-6-4-11(23-3)8-15(19)17(22)9-12-13(19)5-7-20(2)14(12)10-16(21)18(20)24/h12-16,22H,4-10H2,1-3H3/b22-17+,23-11+.
What are the key properties of 16-fluoro-6-imino-10,13-dimethyl-3-methylimino-1,2,4,5,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-17-one?
16-fluoro-6-imino-10,13-dimethyl-3-methylimino-1,2,4,5,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-17-one has a molecular weight of 332.46 g/mol, XLogP of 4.25, 0 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 16-fluoro-6-imino-10,13-dimethyl-3-methylimino-1,2,4,5,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-17-one is sourced from PubChem (CID 123761118), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).