(3S,5S,9S)-5-[(3-fluorophenyl)methylamino]-1,7-diazatricyclo[7.3.0.03,7]dodecane-2,8-dione

C17H20FN3O2 — CID 126460939

IUPAC(3S,5S,9S)-5-[(3-fluorophenyl)methylamino]-1,7-diazatricyclo[7.3.0.03,7]dodecane-2,8-dione
SMILESO=C1[C@@H]2C[C@H](NCc3cccc(F)c3)CN2C(=O)[C@@H]2CCCN12
InChIInChI=1S/C17H20FN3O2/c18-12-4-1-3-11(7-12)9-19-13-8-15-17(23)20-6-2-5-14(20)16(22)21(15)10-13/h1,3-4,7,13-15,19H,2,5-6,8-10H2/t13-,14-,15-/m0/s1
InChIKeyOONOTDVEFNMYME-KKUMJFAQSA-N
MW317.36 g/mol
LogP0.89
Rot. Bonds3

About (3S,5S,9S)-5-[(3-fluorophenyl)methylamino]-1,7-diazatricyclo[7.3.0.03,7]dodecane-2,8-dione

(3S,5S,9S)-5-[(3-fluorophenyl)methylamino]-1,7-diazatricyclo[7.3.0.03,7]dodecane-2,8-dione (PubChem CID 126460939) has the molecular formula C17H20FN3O2 and a molecular weight of 317.36 g/mol. Its IUPAC name is (3S,5S,9S)-5-[(3-fluorophenyl)methylamino]-1,7-diazatricyclo[7.3.0.03,7]dodecane-2,8-dione.

Molecular Properties

Compound Name(3S,5S,9S)-5-[(3-fluorophenyl)methylamino]-1,7-diazatricyclo[7.3.0.03,7]dodecane-2,8-dione
PubChem CID126460939
Molecular FormulaC17H20FN3O2
Molecular Weight317.36 g/mol
Exact Mass317.15
IUPAC Name(3S,5S,9S)-5-[(3-fluorophenyl)methylamino]-1,7-diazatricyclo[7.3.0.03,7]dodecane-2,8-dione
SMILESO=C1[C@@H]2C[C@H](NCc3cccc(F)c3)CN2C(=O)[C@@H]2CCCN12
InChIInChI=1S/C17H20FN3O2/c18-12-4-1-3-11(7-12)9-19-13-8-15-17(23)20-6-2-5-14(20)16(22)21(15)10-13/h1,3-4,7,13-15,19H,2,5-6,8-10H2/t13-,14-,15-/m0/s1
InChIKeyOONOTDVEFNMYME-KKUMJFAQSA-N
XLogP0.89
TPSA52.65 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500317.36
LogP ≤ 50.89
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze (3S,5S,9S)-5-[(3-fluorophenyl)methylamino]-1,7-diazatricyclo[7.3.0.03,7]dodecane-2,8-dione 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

(3S,5S,9R)-5-[(3,4-difluorophenyl)methylamino]-1,7-diazatricyclo[7.3.0.03,7]dodecane-2,8-dione
CID 56854407
(3S,5S,9R)-5-[[1-(3-chlorophenyl)pyrazol-4-yl]methylamino]-1,7-diazatricyclo[7.3.0.03,7]dodecane-2,8-dione
CID 126462597
(3S,5S,9S)-5-(quinolin-5-ylmethylamino)-1,7-diazatricyclo[7.3.0.03,7]dodecane-2,8-dione
CID 126461972
N-[(3S,5S,9R)-2,8-dioxo-1,7-diazatricyclo[7.3.0.03,7]dodecan-5-yl]-4-fluorobenzamide
CID 126461569
(4-fluorophenyl) N-[(3S,5S,9R)-2,8-dioxo-1,7-diazatricyclo[7.3.0.03,7]dodecan-5-yl]carbamate
CID 126460634
1-[(3S,5S,9S)-2,8-dioxo-1,7-diazatricyclo[7.3.0.03,7]dodecan-5-yl]-3-(3-ethylphenyl)urea
CID 126461446
(3S)-N-benzyl-1-[(3-fluorophenyl)methyl]piperidin-3-amine
CID 97082368
1-(benzylamino)-4-[(3-fluorophenyl)methylamino]pyrrolidin-2-one
CID 67578845
2,6-dichloro-N-[(3S,5S,9R)-2,8-dioxo-1,7-diazatricyclo[7.3.0.03,7]dodecan-5-yl]benzamide
CID 56853710
1-[4-[(3-fluorophenyl)methylamino]piperidin-1-yl]-2-methylpropan-1-one
CID 43434840
(2S,4R)-4-[(3-fluorophenyl)methylamino]-N,1-di(propan-2-yl)pyrrolidine-2-carboxamide
CID 45251677
1-[(3S,5S,9R)-2,8-dioxo-1,7-diazatricyclo[7.3.0.03,7]dodecan-5-yl]-3-phenylurea
CID 56854334

Frequently Asked Questions

What is the IUPAC name of (3S,5S,9S)-5-[(3-fluorophenyl)methylamino]-1,7-diazatricyclo[7.3.0.03,7]dodecane-2,8-dione?
The IUPAC name of (3S,5S,9S)-5-[(3-fluorophenyl)methylamino]-1,7-diazatricyclo[7.3.0.03,7]dodecane-2,8-dione (CID 126460939) is (3S,5S,9S)-5-[(3-fluorophenyl)methylamino]-1,7-diazatricyclo[7.3.0.03,7]dodecane-2,8-dione.
What is the SMILES notation for (3S,5S,9S)-5-[(3-fluorophenyl)methylamino]-1,7-diazatricyclo[7.3.0.03,7]dodecane-2,8-dione?
The canonical SMILES for (3S,5S,9S)-5-[(3-fluorophenyl)methylamino]-1,7-diazatricyclo[7.3.0.03,7]dodecane-2,8-dione is O=C1[C@@H]2C[C@H](NCc3cccc(F)c3)CN2C(=O)[C@@H]2CCCN12.
What is the InChIKey of (3S,5S,9S)-5-[(3-fluorophenyl)methylamino]-1,7-diazatricyclo[7.3.0.03,7]dodecane-2,8-dione?
The InChIKey is OONOTDVEFNMYME-KKUMJFAQSA-N. The full InChI is InChI=1S/C17H20FN3O2/c18-12-4-1-3-11(7-12)9-19-13-8-15-17(23)20-6-2-5-14(20)16(22)21(15)10-13/h1,3-4,7,13-15,19H,2,5-6,8-10H2/t13-,14-,15-/m0/s1.
What are the key properties of (3S,5S,9S)-5-[(3-fluorophenyl)methylamino]-1,7-diazatricyclo[7.3.0.03,7]dodecane-2,8-dione?
(3S,5S,9S)-5-[(3-fluorophenyl)methylamino]-1,7-diazatricyclo[7.3.0.03,7]dodecane-2,8-dione has a molecular weight of 317.36 g/mol, XLogP of 0.89, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,5S,9S)-5-[(3-fluorophenyl)methylamino]-1,7-diazatricyclo[7.3.0.03,7]dodecane-2,8-dione is sourced from PubChem (CID 126460939), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).