[(1S,4R,9S,10S)-10,12-dimethyl-3,12-diazatricyclo[7.2.1.04,10]dodecan-3-yl]-[6-[(3-fluorophenyl)methyl]-3-pyridinyl]methanone

C25H30FN3O — CID 110140482

IUPAC[(1S,4R,9S,10S)-10,12-dimethyl-3,12-diazatricyclo[7.2.1.04,10]dodecan-3-yl]-[6-[(3-fluorophenyl)methyl]-3-pyridinyl]methanone
SMILESCN1[C@@H]2CN(C(=O)c3ccc(Cc4cccc(F)c4)nc3)[C@@H]3CCCC[C@H]1[C@]3(C)C2
InChIInChI=1S/C25H30FN3O/c1-25-14-21-16-29(23(25)9-4-3-8-22(25)28(21)2)24(30)18-10-11-20(27-15-18)13-17-6-5-7-19(26)12-17/h5-7,10-12,15,21-23H,3-4,8-9,13-14,16H2,1-2H3/t21-,22-,23+,25-/m0/s1
InChIKeyGLMJGGGNIWHWHH-UCKMRUJXSA-N
MW407.53 g/mol
LogP4.29
Rot. Bonds3

About [(1S,4R,9S,10S)-10,12-dimethyl-3,12-diazatricyclo[7.2.1.04,10]dodecan-3-yl]-[6-[(3-fluorophenyl)methyl]-3-pyridinyl]methanone

[(1S,4R,9S,10S)-10,12-dimethyl-3,12-diazatricyclo[7.2.1.04,10]dodecan-3-yl]-[6-[(3-fluorophenyl)methyl]-3-pyridinyl]methanone (PubChem CID 110140482) has the molecular formula C25H30FN3O and a molecular weight of 407.53 g/mol. Its IUPAC name is [(1S,4R,9S,10S)-10,12-dimethyl-3,12-diazatricyclo[7.2.1.04,10]dodecan-3-yl]-[6-[(3-fluorophenyl)methyl]-3-pyridinyl]methanone.

Molecular Properties

Compound Name[(1S,4R,9S,10S)-10,12-dimethyl-3,12-diazatricyclo[7.2.1.04,10]dodecan-3-yl]-[6-[(3-fluorophenyl)methyl]-3-pyridinyl]methanone
PubChem CID110140482
Molecular FormulaC25H30FN3O
Molecular Weight407.53 g/mol
Exact Mass407.24
IUPAC Name[(1S,4R,9S,10S)-10,12-dimethyl-3,12-diazatricyclo[7.2.1.04,10]dodecan-3-yl]-[6-[(3-fluorophenyl)methyl]-3-pyridinyl]methanone
SMILESCN1[C@@H]2CN(C(=O)c3ccc(Cc4cccc(F)c4)nc3)[C@@H]3CCCC[C@H]1[C@]3(C)C2
InChIInChI=1S/C25H30FN3O/c1-25-14-21-16-29(23(25)9-4-3-8-22(25)28(21)2)24(30)18-10-11-20(27-15-18)13-17-6-5-7-19(26)12-17/h5-7,10-12,15,21-23H,3-4,8-9,13-14,16H2,1-2H3/t21-,22-,23+,25-/m0/s1
InChIKeyGLMJGGGNIWHWHH-UCKMRUJXSA-N
XLogP4.29
TPSA36.44 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500407.53
LogP ≤ 54.29
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze [(1S,4R,9S,10S)-10,12-dimethyl-3,12-diazatricyclo[7.2.1.04,10]dodecan-3-yl]-[6-[(3-fluorophenyl)methyl]-3-pyridinyl]methanone with MolForge

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Related Compounds

[(4aS,9aS)-4a,5-dimethyl-2,3,4,6,7,8,9,9a-octahydropyrido[3,2-b]azepin-1-yl]-[5-[(3-fluorophenyl)methyl]-3-pyridinyl]methanone
CID 110140454
ethane;methyl 6-[(3-fluorophenyl)methyl]pyridine-3-carboxylate
CID 91575193
[(4aS,8aR)-4a-methyl-2,3,4,5,6,7,8,8a-octahydro-1,5-naphthyridin-1-yl]-[2-[(3-fluorophenyl)methyl]-4-pyridinyl]methanone
CID 110133490
(6-benzyl-3-pyridinyl)-[(3R)-3-[5-[(3-fluorophenyl)methyl]-1,3-oxazol-2-yl]piperidin-1-yl]methanone
CID 125000734
N-[(3S)-1,1-dioxothiolan-3-yl]-6-[(3-fluorophenyl)methyl]-N-methylpyridine-3-carboxamide
CID 124960685
[(3R)-3-[5-[(3-fluorophenyl)methyl]-1,3-oxazol-2-yl]piperidin-1-yl]-[6-[(2-fluorophenyl)methyl]-3-pyridinyl]methanone
CID 129459950
1-[2-[6-[(3-fluorophenyl)methyl]-3-pyridinyl]piperidin-1-yl]-2-(4-hydroxyphenyl)ethanone
CID 110130776
[2-[6-[(3-fluorophenyl)methyl]pyrazin-2-yl]pyrrolidin-1-yl]-[4-(2-methoxyethoxy)phenyl]methanone
CID 110094589
[(2R)-2-[5-[(3-fluorophenyl)methyl]-1,3-oxazol-2-yl]pyrrolidin-1-yl]-(6-methoxy-3-pyridinyl)methanone
CID 124964152
[(2R)-2-(5-benzyl-1,3-oxazol-2-yl)piperidin-1-yl]-[6-[(4-fluorophenyl)methyl]-3-pyridinyl]methanone
CID 129454478
[(2S)-2-(5-benzyl-1,3-oxazol-2-yl)piperidin-1-yl]-[6-[(4-fluorophenyl)methyl]-3-pyridinyl]methanone
CID 129454479
1-[(4aR,8aS)-5-[6-[(2-fluorophenyl)methyl]pyridine-3-carbonyl]-8a-methyl-3,4,4a,6,7,8-hexahydro-2H-1,5-naphthyridin-1-yl]ethanone
CID 110140487

Frequently Asked Questions

What is the IUPAC name of [(1S,4R,9S,10S)-10,12-dimethyl-3,12-diazatricyclo[7.2.1.04,10]dodecan-3-yl]-[6-[(3-fluorophenyl)methyl]-3-pyridinyl]methanone?
The IUPAC name of [(1S,4R,9S,10S)-10,12-dimethyl-3,12-diazatricyclo[7.2.1.04,10]dodecan-3-yl]-[6-[(3-fluorophenyl)methyl]-3-pyridinyl]methanone (CID 110140482) is [(1S,4R,9S,10S)-10,12-dimethyl-3,12-diazatricyclo[7.2.1.04,10]dodecan-3-yl]-[6-[(3-fluorophenyl)methyl]-3-pyridinyl]methanone.
What is the SMILES notation for [(1S,4R,9S,10S)-10,12-dimethyl-3,12-diazatricyclo[7.2.1.04,10]dodecan-3-yl]-[6-[(3-fluorophenyl)methyl]-3-pyridinyl]methanone?
The canonical SMILES for [(1S,4R,9S,10S)-10,12-dimethyl-3,12-diazatricyclo[7.2.1.04,10]dodecan-3-yl]-[6-[(3-fluorophenyl)methyl]-3-pyridinyl]methanone is CN1[C@@H]2CN(C(=O)c3ccc(Cc4cccc(F)c4)nc3)[C@@H]3CCCC[C@H]1[C@]3(C)C2.
What is the InChIKey of [(1S,4R,9S,10S)-10,12-dimethyl-3,12-diazatricyclo[7.2.1.04,10]dodecan-3-yl]-[6-[(3-fluorophenyl)methyl]-3-pyridinyl]methanone?
The InChIKey is GLMJGGGNIWHWHH-UCKMRUJXSA-N. The full InChI is InChI=1S/C25H30FN3O/c1-25-14-21-16-29(23(25)9-4-3-8-22(25)28(21)2)24(30)18-10-11-20(27-15-18)13-17-6-5-7-19(26)12-17/h5-7,10-12,15,21-23H,3-4,8-9,13-14,16H2,1-2H3/t21-,22-,23+,25-/m0/s1.
What are the key properties of [(1S,4R,9S,10S)-10,12-dimethyl-3,12-diazatricyclo[7.2.1.04,10]dodecan-3-yl]-[6-[(3-fluorophenyl)methyl]-3-pyridinyl]methanone?
[(1S,4R,9S,10S)-10,12-dimethyl-3,12-diazatricyclo[7.2.1.04,10]dodecan-3-yl]-[6-[(3-fluorophenyl)methyl]-3-pyridinyl]methanone has a molecular weight of 407.53 g/mol, XLogP of 4.29, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [(1S,4R,9S,10S)-10,12-dimethyl-3,12-diazatricyclo[7.2.1.04,10]dodecan-3-yl]-[6-[(3-fluorophenyl)methyl]-3-pyridinyl]methanone is sourced from PubChem (CID 110140482), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).