(1S,9S,10S)-5-(2-fluoroethylamino)-17-methyl-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2,4,6-trien-4-ol

C19H27FN2O — CID 129195166

IUPAC(1S,9S,10S)-5-(2-fluoroethylamino)-17-methyl-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2,4,6-trien-4-ol
SMILESCN1CC[C@@]23CCCC[C@@H]2[C@@H]1Cc1cc(NCCF)c(O)cc13
InChIInChI=1S/C19H27FN2O/c1-22-9-6-19-5-3-2-4-14(19)17(22)11-13-10-16(21-8-7-20)18(23)12-15(13)19/h10,12,14,17,21,23H,2-9,11H2,1H3/t14-,17+,19+/m1/s1
InChIKeyNMUYXXYSVFWAGS-LJHODMEESA-N
MW318.44 g/mol
LogP3.46
Rot. Bonds3

About (1S,9S,10S)-5-(2-fluoroethylamino)-17-methyl-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2,4,6-trien-4-ol

(1S,9S,10S)-5-(2-fluoroethylamino)-17-methyl-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2,4,6-trien-4-ol (PubChem CID 129195166) has the molecular formula C19H27FN2O and a molecular weight of 318.44 g/mol. Its IUPAC name is (1S,9S,10S)-5-(2-fluoroethylamino)-17-methyl-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2,4,6-trien-4-ol.

Molecular Properties

Compound Name(1S,9S,10S)-5-(2-fluoroethylamino)-17-methyl-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2,4,6-trien-4-ol
PubChem CID129195166
Molecular FormulaC19H27FN2O
Molecular Weight318.44 g/mol
Exact Mass318.21
IUPAC Name(1S,9S,10S)-5-(2-fluoroethylamino)-17-methyl-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2,4,6-trien-4-ol
SMILESCN1CC[C@@]23CCCC[C@@H]2[C@@H]1Cc1cc(NCCF)c(O)cc13
InChIInChI=1S/C19H27FN2O/c1-22-9-6-19-5-3-2-4-14(19)17(22)11-13-10-16(21-8-7-20)18(23)12-15(13)19/h10,12,14,17,21,23H,2-9,11H2,1H3/t14-,17+,19+/m1/s1
InChIKeyNMUYXXYSVFWAGS-LJHODMEESA-N
XLogP3.46
TPSA35.50 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.44
LogP ≤ 53.46
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze (1S,9S,10S)-5-(2-fluoroethylamino)-17-methyl-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2,4,6-trien-4-ol with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(1R,9R,10S)-N-(2-fluoroethyl)-4-methoxy-17-methyl-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2,4,6-trien-5-amine
CID 137359795
(1R,9S,10R)-17-methyl-5-prop-2-enyl-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2,4,6-trien-4-ol
CID 3034991
(1S,9S,10S)-N-ethyl-4-methoxy-17-methyl-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2,4,6-trien-5-amine
CID 129195162
(1S,9S,10R)-17-methyl-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-trien-4-ol
CID 5390113
(1R,9R,10S)-4,17-dimethyl-5-pyrrolidin-1-yl-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-triene
CID 137359929
[(1S,9S)-17-methyl-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-trien-4-yl]methanol
CID 68916875
N-[(9R,10R)-5-amino-17-methyl-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2,4,6-trien-4-yl]-2-chloroacetamide
CID 134490399
(1R,9S,10R)-5-imidazol-1-yl-17-methyl-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2,4,6-trien-4-ol
CID 137359813
4,17-dimethyl-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-triene
CID 3079
(1R)-17-methyl-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-trien-4-amine
CID 23315065
(1R,9R,10S)-4,17-dimethyl-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-trien-5-amine
CID 137359800
N-methyl-1-[(1R,9R,10R)-17-methyl-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-trien-4-yl]methanamine
CID 155312970

Frequently Asked Questions

What is the IUPAC name of (1S,9S,10S)-5-(2-fluoroethylamino)-17-methyl-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2,4,6-trien-4-ol?
The IUPAC name of (1S,9S,10S)-5-(2-fluoroethylamino)-17-methyl-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2,4,6-trien-4-ol (CID 129195166) is (1S,9S,10S)-5-(2-fluoroethylamino)-17-methyl-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2,4,6-trien-4-ol.
What is the SMILES notation for (1S,9S,10S)-5-(2-fluoroethylamino)-17-methyl-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2,4,6-trien-4-ol?
The canonical SMILES for (1S,9S,10S)-5-(2-fluoroethylamino)-17-methyl-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2,4,6-trien-4-ol is CN1CC[C@@]23CCCC[C@@H]2[C@@H]1Cc1cc(NCCF)c(O)cc13.
What is the InChIKey of (1S,9S,10S)-5-(2-fluoroethylamino)-17-methyl-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2,4,6-trien-4-ol?
The InChIKey is NMUYXXYSVFWAGS-LJHODMEESA-N. The full InChI is InChI=1S/C19H27FN2O/c1-22-9-6-19-5-3-2-4-14(19)17(22)11-13-10-16(21-8-7-20)18(23)12-15(13)19/h10,12,14,17,21,23H,2-9,11H2,1H3/t14-,17+,19+/m1/s1.
What are the key properties of (1S,9S,10S)-5-(2-fluoroethylamino)-17-methyl-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2,4,6-trien-4-ol?
(1S,9S,10S)-5-(2-fluoroethylamino)-17-methyl-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2,4,6-trien-4-ol has a molecular weight of 318.44 g/mol, XLogP of 3.46, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,9S,10S)-5-(2-fluoroethylamino)-17-methyl-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2,4,6-trien-4-ol is sourced from PubChem (CID 129195166), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).