(3S,5S,9R)-5-[(3,4-difluorophenyl)methylamino]-1,7-diazatricyclo[7.3.0.03,7]dodecane-2,8-dione

C17H19F2N3O2 — CID 56854407

IUPAC(3S,5S,9R)-5-[(3,4-difluorophenyl)methylamino]-1,7-diazatricyclo[7.3.0.03,7]dodecane-2,8-dione
SMILESO=C1[C@@H]2C[C@H](NCc3ccc(F)c(F)c3)CN2C(=O)[C@H]2CCCN12
InChIInChI=1S/C17H19F2N3O2/c18-12-4-3-10(6-13(12)19)8-20-11-7-15-17(24)21-5-1-2-14(21)16(23)22(15)9-11/h3-4,6,11,14-15,20H,1-2,5,7-9H2/t11-,14+,15-/m0/s1
InChIKeyBCARCMHYDKWDTQ-GLQYFDAESA-N
MW335.35 g/mol
LogP1.03
Rot. Bonds3

About (3S,5S,9R)-5-[(3,4-difluorophenyl)methylamino]-1,7-diazatricyclo[7.3.0.03,7]dodecane-2,8-dione

(3S,5S,9R)-5-[(3,4-difluorophenyl)methylamino]-1,7-diazatricyclo[7.3.0.03,7]dodecane-2,8-dione (PubChem CID 56854407) has the molecular formula C17H19F2N3O2 and a molecular weight of 335.35 g/mol. Its IUPAC name is (3S,5S,9R)-5-[(3,4-difluorophenyl)methylamino]-1,7-diazatricyclo[7.3.0.03,7]dodecane-2,8-dione.

Molecular Properties

Compound Name(3S,5S,9R)-5-[(3,4-difluorophenyl)methylamino]-1,7-diazatricyclo[7.3.0.03,7]dodecane-2,8-dione
PubChem CID56854407
Molecular FormulaC17H19F2N3O2
Molecular Weight335.35 g/mol
Exact Mass335.14
IUPAC Name(3S,5S,9R)-5-[(3,4-difluorophenyl)methylamino]-1,7-diazatricyclo[7.3.0.03,7]dodecane-2,8-dione
SMILESO=C1[C@@H]2C[C@H](NCc3ccc(F)c(F)c3)CN2C(=O)[C@H]2CCCN12
InChIInChI=1S/C17H19F2N3O2/c18-12-4-3-10(6-13(12)19)8-20-11-7-15-17(24)21-5-1-2-14(21)16(23)22(15)9-11/h3-4,6,11,14-15,20H,1-2,5,7-9H2/t11-,14+,15-/m0/s1
InChIKeyBCARCMHYDKWDTQ-GLQYFDAESA-N
XLogP1.03
TPSA52.65 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500335.35
LogP ≤ 51.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze (3S,5S,9R)-5-[(3,4-difluorophenyl)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,9S)-5-[(3-fluorophenyl)methylamino]-1,7-diazatricyclo[7.3.0.03,7]dodecane-2,8-dione
CID 126460939
(3R,7S,8aS)-7-[(3,4-difluorophenyl)methylamino]-3-[(4-hydroxyphenyl)methyl]-2,3,6,7,8,8a-hexahydropyrrolo[1,2-a]pyrazine-1,4-dione
CID 56851900
(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
(3S,7S,8aS)-7-[(3,4-difluorophenyl)methylamino]-3-(1H-indol-3-ylmethyl)-2,3,6,7,8,8a-hexahydropyrrolo[1,2-a]pyrazine-1,4-dione
CID 56857940
N-[(3,4-difluorophenyl)methyl]-1-methylazepan-4-amine
CID 65070298
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
(3S,5R,9R)-11-[(3,4-difluorophenyl)methyl]-5-hydroxy-1,7,11-triazatricyclo[7.4.0.03,7]tridecane-2,8-dione
CID 56854771
(3S,9R)-11-[(3-fluoro-4-methylphenyl)methyl]-1,7,11-triazatricyclo[7.4.0.03,7]tridecane-2,8-dione
CID 56854982
1-(5-chloro-2-methylphenyl)-3-[(3S,5S,9R)-2,8-dioxo-1,7-diazatricyclo[7.3.0.03,7]dodecan-5-yl]urea
CID 56854859
N-[(3,4-difluorophenyl)methyl]-4-propan-2-ylcycloheptan-1-amine
CID 65091754

Frequently Asked Questions

What is the IUPAC name of (3S,5S,9R)-5-[(3,4-difluorophenyl)methylamino]-1,7-diazatricyclo[7.3.0.03,7]dodecane-2,8-dione?
The IUPAC name of (3S,5S,9R)-5-[(3,4-difluorophenyl)methylamino]-1,7-diazatricyclo[7.3.0.03,7]dodecane-2,8-dione (CID 56854407) is (3S,5S,9R)-5-[(3,4-difluorophenyl)methylamino]-1,7-diazatricyclo[7.3.0.03,7]dodecane-2,8-dione.
What is the SMILES notation for (3S,5S,9R)-5-[(3,4-difluorophenyl)methylamino]-1,7-diazatricyclo[7.3.0.03,7]dodecane-2,8-dione?
The canonical SMILES for (3S,5S,9R)-5-[(3,4-difluorophenyl)methylamino]-1,7-diazatricyclo[7.3.0.03,7]dodecane-2,8-dione is O=C1[C@@H]2C[C@H](NCc3ccc(F)c(F)c3)CN2C(=O)[C@H]2CCCN12.
What is the InChIKey of (3S,5S,9R)-5-[(3,4-difluorophenyl)methylamino]-1,7-diazatricyclo[7.3.0.03,7]dodecane-2,8-dione?
The InChIKey is BCARCMHYDKWDTQ-GLQYFDAESA-N. The full InChI is InChI=1S/C17H19F2N3O2/c18-12-4-3-10(6-13(12)19)8-20-11-7-15-17(24)21-5-1-2-14(21)16(23)22(15)9-11/h3-4,6,11,14-15,20H,1-2,5,7-9H2/t11-,14+,15-/m0/s1.
What are the key properties of (3S,5S,9R)-5-[(3,4-difluorophenyl)methylamino]-1,7-diazatricyclo[7.3.0.03,7]dodecane-2,8-dione?
(3S,5S,9R)-5-[(3,4-difluorophenyl)methylamino]-1,7-diazatricyclo[7.3.0.03,7]dodecane-2,8-dione has a molecular weight of 335.35 g/mol, XLogP of 1.03, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,5S,9R)-5-[(3,4-difluorophenyl)methylamino]-1,7-diazatricyclo[7.3.0.03,7]dodecane-2,8-dione is sourced from PubChem (CID 56854407), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).