(1R,5S)-2-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]-7-[(3-fluorophenyl)methyl]-2,7-diazabicyclo[3.3.1]nonan-8-one

C20H24FN3O2 — CID 146118109

IUPAC(1R,5S)-2-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]-7-[(3-fluorophenyl)methyl]-2,7-diazabicyclo[3.3.1]nonan-8-one
SMILESCc1noc(C)c1CN1CC[C@H]2C[C@@H]1C(=O)N(Cc1cccc(F)c1)C2
InChIInChI=1S/C20H24FN3O2/c1-13-18(14(2)26-22-13)12-23-7-6-16-9-19(23)20(25)24(11-16)10-15-4-3-5-17(21)8-15/h3-5,8,16,19H,6-7,9-12H2,1-2H3/t16-,19+/m0/s1
InChIKeyDOFQJSAUYRCJGO-QFBILLFUSA-N
MW357.43 g/mol
LogP3.05
Rot. Bonds4

About (1R,5S)-2-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]-7-[(3-fluorophenyl)methyl]-2,7-diazabicyclo[3.3.1]nonan-8-one

(1R,5S)-2-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]-7-[(3-fluorophenyl)methyl]-2,7-diazabicyclo[3.3.1]nonan-8-one (PubChem CID 146118109) has the molecular formula C20H24FN3O2 and a molecular weight of 357.43 g/mol. Its IUPAC name is (1R,5S)-2-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]-7-[(3-fluorophenyl)methyl]-2,7-diazabicyclo[3.3.1]nonan-8-one.

Molecular Properties

Compound Name(1R,5S)-2-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]-7-[(3-fluorophenyl)methyl]-2,7-diazabicyclo[3.3.1]nonan-8-one
PubChem CID146118109
Molecular FormulaC20H24FN3O2
Molecular Weight357.43 g/mol
Exact Mass357.19
IUPAC Name(1R,5S)-2-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]-7-[(3-fluorophenyl)methyl]-2,7-diazabicyclo[3.3.1]nonan-8-one
SMILESCc1noc(C)c1CN1CC[C@H]2C[C@@H]1C(=O)N(Cc1cccc(F)c1)C2
InChIInChI=1S/C20H24FN3O2/c1-13-18(14(2)26-22-13)12-23-7-6-16-9-19(23)20(25)24(11-16)10-15-4-3-5-17(21)8-15/h3-5,8,16,19H,6-7,9-12H2,1-2H3/t16-,19+/m0/s1
InChIKeyDOFQJSAUYRCJGO-QFBILLFUSA-N
XLogP3.05
TPSA49.58 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500357.43
LogP ≤ 53.05
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze (1R,5S)-2-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]-7-[(3-fluorophenyl)methyl]-2,7-diazabicyclo[3.3.1]nonan-8-one with MolForge

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Related Compounds

(3aS,6aR)-2-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]-5-[(3-fluorophenyl)methyl]-3,3a,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrol-4-one
CID 124835135
4-[[(3aR,7aR)-2-[(3-fluorophenyl)methyl]-3,3a,4,6,7,7a-hexahydro-1H-pyrrolo[3,4-c]pyridin-5-yl]methyl]-3,5-dimethyl-1,2-oxazole
CID 124834944
(1R,5S)-7-benzyl-2-[(3-chloro-4-fluorophenyl)methyl]-2,7-diazabicyclo[3.3.1]nonan-8-one
CID 146118195
4-[[2-(3-fluorophenyl)piperazin-1-yl]methyl]-3,5-dimethyl-1,2-oxazole;hydrochloride
CID 120757064
(1R,5S)-N-(4-fluorophenyl)-7-[(3-fluorophenyl)methyl]-8-oxo-2,7-diazabicyclo[3.3.1]nonane-2-carboxamide
CID 146118270
(1R,5S)-7-[(3-fluorophenyl)methyl]-2-(3-methoxybenzoyl)-2,7-diazabicyclo[3.3.1]nonan-8-one
CID 146118263
N-[(3R)-1-[(3-fluorophenyl)methyl]-5-oxopyrrolidin-3-yl]-3,5-dimethyl-1,2-oxazole-4-carboxamide
CID 26395765
4-[[(2R)-2-(4-fluorophenyl)pyrrolidin-1-yl]methyl]-3,5-dimethyl-1,2-oxazole
CID 94616382
4-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]-N-[(3-fluorophenyl)methyl]piperazine-1-carboxamide
CID 75527446
2-(3,5-dimethyl-1,2-oxazol-4-yl)-1-[(2S)-2-[(3-fluorophenyl)methyl]pyrrolidin-1-yl]ethanone
CID 94106652
(1R,5S)-2-(3,5-dimethyl-1,2-oxazole-4-carbonyl)-7-(pyridin-2-ylmethyl)-2,7-diazabicyclo[3.3.1]nonan-8-one
CID 146118014
3-(3,5-dimethyl-1,2-oxazol-4-yl)-1-[(2S)-2-(3-fluorophenyl)pyrrolidin-1-yl]propan-1-one
CID 94631075

Frequently Asked Questions

What is the IUPAC name of (1R,5S)-2-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]-7-[(3-fluorophenyl)methyl]-2,7-diazabicyclo[3.3.1]nonan-8-one?
The IUPAC name of (1R,5S)-2-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]-7-[(3-fluorophenyl)methyl]-2,7-diazabicyclo[3.3.1]nonan-8-one (CID 146118109) is (1R,5S)-2-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]-7-[(3-fluorophenyl)methyl]-2,7-diazabicyclo[3.3.1]nonan-8-one.
What is the SMILES notation for (1R,5S)-2-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]-7-[(3-fluorophenyl)methyl]-2,7-diazabicyclo[3.3.1]nonan-8-one?
The canonical SMILES for (1R,5S)-2-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]-7-[(3-fluorophenyl)methyl]-2,7-diazabicyclo[3.3.1]nonan-8-one is Cc1noc(C)c1CN1CC[C@H]2C[C@@H]1C(=O)N(Cc1cccc(F)c1)C2.
What is the InChIKey of (1R,5S)-2-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]-7-[(3-fluorophenyl)methyl]-2,7-diazabicyclo[3.3.1]nonan-8-one?
The InChIKey is DOFQJSAUYRCJGO-QFBILLFUSA-N. The full InChI is InChI=1S/C20H24FN3O2/c1-13-18(14(2)26-22-13)12-23-7-6-16-9-19(23)20(25)24(11-16)10-15-4-3-5-17(21)8-15/h3-5,8,16,19H,6-7,9-12H2,1-2H3/t16-,19+/m0/s1.
What are the key properties of (1R,5S)-2-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]-7-[(3-fluorophenyl)methyl]-2,7-diazabicyclo[3.3.1]nonan-8-one?
(1R,5S)-2-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]-7-[(3-fluorophenyl)methyl]-2,7-diazabicyclo[3.3.1]nonan-8-one has a molecular weight of 357.43 g/mol, XLogP of 3.05, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,5S)-2-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]-7-[(3-fluorophenyl)methyl]-2,7-diazabicyclo[3.3.1]nonan-8-one is sourced from PubChem (CID 146118109), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).