[(3R)-3-fluoropyrrolidin-1-yl]-[(3R,4R)-4-methyl-3-(1,5,7,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaen-12-yl)piperidin-1-yl]methanone

C19H23FN6O — CID 58557284

IUPAC[(3R)-3-fluoropyrrolidin-1-yl]-[(3R,4R)-4-methyl-3-(1,5,7,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaen-12-yl)piperidin-1-yl]methanone
SMILESC[C@@H]1CCN(C(=O)N2CC[C@@H](F)C2)C[C@@H]1c1ncc2cnc3[nH]ccc3n12
InChIInChI=1S/C19H23FN6O/c1-12-3-6-25(19(27)24-7-4-13(20)10-24)11-15(12)18-23-9-14-8-22-17-16(26(14)18)2-5-21-17/h2,5,8-9,12-13,15,21H,3-4,6-7,10-11H2,1H3/t12-,13-,15+/m1/s1
InChIKeyLTVCGFNLVWEYFX-NFAWXSAZSA-N
MW370.43 g/mol
LogP2.80
Rot. Bonds1

About [(3R)-3-fluoropyrrolidin-1-yl]-[(3R,4R)-4-methyl-3-(1,5,7,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaen-12-yl)piperidin-1-yl]methanone

[(3R)-3-fluoropyrrolidin-1-yl]-[(3R,4R)-4-methyl-3-(1,5,7,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaen-12-yl)piperidin-1-yl]methanone (PubChem CID 58557284) has the molecular formula C19H23FN6O and a molecular weight of 370.43 g/mol. Its IUPAC name is [(3R)-3-fluoropyrrolidin-1-yl]-[(3R,4R)-4-methyl-3-(1,5,7,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaen-12-yl)piperidin-1-yl]methanone.

Molecular Properties

Compound Name[(3R)-3-fluoropyrrolidin-1-yl]-[(3R,4R)-4-methyl-3-(1,5,7,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaen-12-yl)piperidin-1-yl]methanone
PubChem CID58557284
Molecular FormulaC19H23FN6O
Molecular Weight370.43 g/mol
Exact Mass370.19
IUPAC Name[(3R)-3-fluoropyrrolidin-1-yl]-[(3R,4R)-4-methyl-3-(1,5,7,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaen-12-yl)piperidin-1-yl]methanone
SMILESC[C@@H]1CCN(C(=O)N2CC[C@@H](F)C2)C[C@@H]1c1ncc2cnc3[nH]ccc3n12
InChIInChI=1S/C19H23FN6O/c1-12-3-6-25(19(27)24-7-4-13(20)10-24)11-15(12)18-23-9-14-8-22-17-16(26(14)18)2-5-21-17/h2,5,8-9,12-13,15,21H,3-4,6-7,10-11H2,1H3/t12-,13-,15+/m1/s1
InChIKeyLTVCGFNLVWEYFX-NFAWXSAZSA-N
XLogP2.80
TPSA69.53 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500370.43
LogP ≤ 52.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze [(3R)-3-fluoropyrrolidin-1-yl]-[(3R,4R)-4-methyl-3-(1,5,7,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaen-12-yl)piperidin-1-yl]methanone with MolForge

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Related Compounds

CID 58557659
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CID 46236112
CID 50906783
CID 50906783
CID 58010265
CID 58010265
CID 136198894
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CID 136342279
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CID 49830716
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CID 58293271
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CID 58293306

Frequently Asked Questions

What is the IUPAC name of [(3R)-3-fluoropyrrolidin-1-yl]-[(3R,4R)-4-methyl-3-(1,5,7,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaen-12-yl)piperidin-1-yl]methanone?
The IUPAC name of [(3R)-3-fluoropyrrolidin-1-yl]-[(3R,4R)-4-methyl-3-(1,5,7,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaen-12-yl)piperidin-1-yl]methanone (CID 58557284) is [(3R)-3-fluoropyrrolidin-1-yl]-[(3R,4R)-4-methyl-3-(1,5,7,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaen-12-yl)piperidin-1-yl]methanone.
What is the SMILES notation for [(3R)-3-fluoropyrrolidin-1-yl]-[(3R,4R)-4-methyl-3-(1,5,7,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaen-12-yl)piperidin-1-yl]methanone?
The canonical SMILES for [(3R)-3-fluoropyrrolidin-1-yl]-[(3R,4R)-4-methyl-3-(1,5,7,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaen-12-yl)piperidin-1-yl]methanone is C[C@@H]1CCN(C(=O)N2CC[C@@H](F)C2)C[C@@H]1c1ncc2cnc3[nH]ccc3n12.
What is the InChIKey of [(3R)-3-fluoropyrrolidin-1-yl]-[(3R,4R)-4-methyl-3-(1,5,7,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaen-12-yl)piperidin-1-yl]methanone?
The InChIKey is LTVCGFNLVWEYFX-NFAWXSAZSA-N. The full InChI is InChI=1S/C19H23FN6O/c1-12-3-6-25(19(27)24-7-4-13(20)10-24)11-15(12)18-23-9-14-8-22-17-16(26(14)18)2-5-21-17/h2,5,8-9,12-13,15,21H,3-4,6-7,10-11H2,1H3/t12-,13-,15+/m1/s1.
What are the key properties of [(3R)-3-fluoropyrrolidin-1-yl]-[(3R,4R)-4-methyl-3-(1,5,7,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaen-12-yl)piperidin-1-yl]methanone?
[(3R)-3-fluoropyrrolidin-1-yl]-[(3R,4R)-4-methyl-3-(1,5,7,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaen-12-yl)piperidin-1-yl]methanone has a molecular weight of 370.43 g/mol, XLogP of 2.80, 1 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(3R)-3-fluoropyrrolidin-1-yl]-[(3R,4R)-4-methyl-3-(1,5,7,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaen-12-yl)piperidin-1-yl]methanone is sourced from PubChem (CID 58557284), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).