(1R,9R)-12-[(2-fluoro-4-methoxyphenyl)methyl]-5-pyrrolidin-1-yl-4,6,12-triazatricyclo[7.2.1.02,7]dodeca-2,4,6-triene

C21H25FN4O — CID 98136734

IUPAC(1R,9R)-12-[(2-fluoro-4-methoxyphenyl)methyl]-5-pyrrolidin-1-yl-4,6,12-triazatricyclo[7.2.1.02,7]dodeca-2,4,6-triene
SMILESCOc1ccc(CN2[C@@H]3CC[C@@H]2c2cnc(N4CCCC4)nc2C3)c(F)c1
InChIInChI=1S/C21H25FN4O/c1-27-16-6-4-14(18(22)11-16)13-26-15-5-7-20(26)17-12-23-21(24-19(17)10-15)25-8-2-3-9-25/h4,6,11-12,15,20H,2-3,5,7-10,13H2,1H3/t15-,20-/m1/s1
InChIKeyMNFSXJBLCUCKRA-FOIQADDNSA-N
MW368.46 g/mol
LogP3.49
Rot. Bonds4

About (1R,9R)-12-[(2-fluoro-4-methoxyphenyl)methyl]-5-pyrrolidin-1-yl-4,6,12-triazatricyclo[7.2.1.02,7]dodeca-2,4,6-triene

(1R,9R)-12-[(2-fluoro-4-methoxyphenyl)methyl]-5-pyrrolidin-1-yl-4,6,12-triazatricyclo[7.2.1.02,7]dodeca-2,4,6-triene (PubChem CID 98136734) has the molecular formula C21H25FN4O and a molecular weight of 368.46 g/mol. Its IUPAC name is (1R,9R)-12-[(2-fluoro-4-methoxyphenyl)methyl]-5-pyrrolidin-1-yl-4,6,12-triazatricyclo[7.2.1.02,7]dodeca-2,4,6-triene.

Molecular Properties

Compound Name(1R,9R)-12-[(2-fluoro-4-methoxyphenyl)methyl]-5-pyrrolidin-1-yl-4,6,12-triazatricyclo[7.2.1.02,7]dodeca-2,4,6-triene
PubChem CID98136734
Molecular FormulaC21H25FN4O
Molecular Weight368.46 g/mol
Exact Mass368.20
IUPAC Name(1R,9R)-12-[(2-fluoro-4-methoxyphenyl)methyl]-5-pyrrolidin-1-yl-4,6,12-triazatricyclo[7.2.1.02,7]dodeca-2,4,6-triene
SMILESCOc1ccc(CN2[C@@H]3CC[C@@H]2c2cnc(N4CCCC4)nc2C3)c(F)c1
InChIInChI=1S/C21H25FN4O/c1-27-16-6-4-14(18(22)11-16)13-26-15-5-7-20(26)17-12-23-21(24-19(17)10-15)25-8-2-3-9-25/h4,6,11-12,15,20H,2-3,5,7-10,13H2,1H3/t15-,20-/m1/s1
InChIKeyMNFSXJBLCUCKRA-FOIQADDNSA-N
XLogP3.49
TPSA41.49 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500368.46
LogP ≤ 53.49
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze (1R,9R)-12-[(2-fluoro-4-methoxyphenyl)methyl]-5-pyrrolidin-1-yl-4,6,12-triazatricyclo[7.2.1.02,7]dodeca-2,4,6-triene 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

12-[(2-fluoro-5-methoxyphenyl)methyl]-5-(3-methylpiperidin-1-yl)-4,6,12-triazatricyclo[7.2.1.02,7]dodeca-2,4,6-triene
CID 46950973
(1R,9R)-12-[(3,4-difluorophenyl)methyl]-5-pyrrolidin-1-yl-4,6,12-triazatricyclo[7.2.1.02,7]dodeca-2,4,6-triene
CID 98136722
[2-methoxy-5-[[(1R,9R)-5-pyrrolidin-1-yl-4,6,12-triazatricyclo[7.2.1.02,7]dodeca-2,4,6-trien-12-yl]methyl]phenyl]methanol
CID 98136724
12-[(3-fluorophenyl)methyl]-5-pyrrolidin-1-yl-4,6,12-triazatricyclo[7.2.1.02,7]dodeca-2,4,6-triene
CID 46962394
12-[(4-prop-2-enoxyphenyl)methyl]-5-pyrrolidin-1-yl-4,6,12-triazatricyclo[7.2.1.02,7]dodeca-2,4,6-triene
CID 46962397
(1R,9S)-12-[(1,3-dimethylpyrazol-4-yl)methyl]-5-pyrrolidin-1-yl-4,6,12-triazatricyclo[7.2.1.02,7]dodeca-2,4,6-triene
CID 92606668
(1S,9R)-12-[(6-methoxy-1-methylindol-3-yl)methyl]-5-methyl-4,6,12-triazatricyclo[7.2.1.02,7]dodeca-2,4,6-triene
CID 95801824
[2-methoxy-5-[(5-morpholin-4-yl-4,6,12-triazatricyclo[7.2.1.02,7]dodeca-2,4,6-trien-12-yl)methyl]phenyl]methanol
CID 110212933
2-[[(1R,9R)-5-morpholin-4-yl-4,6,12-triazatricyclo[7.2.1.02,7]dodeca-2,4,6-trien-12-yl]methyl]phenol
CID 98058727
(1S,9R)-12-[(3-methoxyphenyl)methyl]-5-methyl-4,6,12-triazatricyclo[7.2.1.02,7]dodeca-2,4,6-triene
CID 95857543
12-[(1-ethyl-5-methoxyindol-3-yl)methyl]-5-methyl-4,6,12-triazatricyclo[7.2.1.02,7]dodeca-2,4,6-triene
CID 110220991
(1R,9R)-12-[(2,5-difluorophenyl)methyl]-5-methyl-4,6,12-triazatricyclo[7.2.1.02,7]dodeca-2,4,6-triene
CID 98071048

Frequently Asked Questions

What is the IUPAC name of (1R,9R)-12-[(2-fluoro-4-methoxyphenyl)methyl]-5-pyrrolidin-1-yl-4,6,12-triazatricyclo[7.2.1.02,7]dodeca-2,4,6-triene?
The IUPAC name of (1R,9R)-12-[(2-fluoro-4-methoxyphenyl)methyl]-5-pyrrolidin-1-yl-4,6,12-triazatricyclo[7.2.1.02,7]dodeca-2,4,6-triene (CID 98136734) is (1R,9R)-12-[(2-fluoro-4-methoxyphenyl)methyl]-5-pyrrolidin-1-yl-4,6,12-triazatricyclo[7.2.1.02,7]dodeca-2,4,6-triene.
What is the SMILES notation for (1R,9R)-12-[(2-fluoro-4-methoxyphenyl)methyl]-5-pyrrolidin-1-yl-4,6,12-triazatricyclo[7.2.1.02,7]dodeca-2,4,6-triene?
The canonical SMILES for (1R,9R)-12-[(2-fluoro-4-methoxyphenyl)methyl]-5-pyrrolidin-1-yl-4,6,12-triazatricyclo[7.2.1.02,7]dodeca-2,4,6-triene is COc1ccc(CN2[C@@H]3CC[C@@H]2c2cnc(N4CCCC4)nc2C3)c(F)c1.
What is the InChIKey of (1R,9R)-12-[(2-fluoro-4-methoxyphenyl)methyl]-5-pyrrolidin-1-yl-4,6,12-triazatricyclo[7.2.1.02,7]dodeca-2,4,6-triene?
The InChIKey is MNFSXJBLCUCKRA-FOIQADDNSA-N. The full InChI is InChI=1S/C21H25FN4O/c1-27-16-6-4-14(18(22)11-16)13-26-15-5-7-20(26)17-12-23-21(24-19(17)10-15)25-8-2-3-9-25/h4,6,11-12,15,20H,2-3,5,7-10,13H2,1H3/t15-,20-/m1/s1.
What are the key properties of (1R,9R)-12-[(2-fluoro-4-methoxyphenyl)methyl]-5-pyrrolidin-1-yl-4,6,12-triazatricyclo[7.2.1.02,7]dodeca-2,4,6-triene?
(1R,9R)-12-[(2-fluoro-4-methoxyphenyl)methyl]-5-pyrrolidin-1-yl-4,6,12-triazatricyclo[7.2.1.02,7]dodeca-2,4,6-triene has a molecular weight of 368.46 g/mol, XLogP of 3.49, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,9R)-12-[(2-fluoro-4-methoxyphenyl)methyl]-5-pyrrolidin-1-yl-4,6,12-triazatricyclo[7.2.1.02,7]dodeca-2,4,6-triene is sourced from PubChem (CID 98136734), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).