1-[4-[(2R)-2-(9,10-diazatricyclo[6.3.0.03,6]undeca-1,3(6),7,10-tetraen-7-yl)-1,1-difluoro-2-hydroxyethyl]piperidin-1-yl]-2-methoxyethanone

C19H23F2N3O3 — CID 134410312

IUPAC1-[4-[(2R)-2-(9,10-diazatricyclo[6.3.0.03,6]undeca-1,3(6),7,10-tetraen-7-yl)-1,1-difluoro-2-hydroxyethyl]piperidin-1-yl]-2-methoxyethanone
SMILESCOCC(=O)N1CCC(C(F)(F)[C@H](O)c2c3c(cc4cn[nH]c24)CC3)CC1
InChIInChI=1S/C19H23F2N3O3/c1-27-10-15(25)24-6-4-13(5-7-24)19(20,21)18(26)16-14-3-2-11(14)8-12-9-22-23-17(12)16/h8-9,13,18,26H,2-7,10H2,1H3,(H,22,23)/t18-/m1/s1
InChIKeyMAGBAUHNFOCLIR-GOSISDBHSA-N
MW379.41 g/mol
LogP2.22
Rot. Bonds5

About 1-[4-[(2R)-2-(9,10-diazatricyclo[6.3.0.03,6]undeca-1,3(6),7,10-tetraen-7-yl)-1,1-difluoro-2-hydroxyethyl]piperidin-1-yl]-2-methoxyethanone

1-[4-[(2R)-2-(9,10-diazatricyclo[6.3.0.03,6]undeca-1,3(6),7,10-tetraen-7-yl)-1,1-difluoro-2-hydroxyethyl]piperidin-1-yl]-2-methoxyethanone (PubChem CID 134410312) has the molecular formula C19H23F2N3O3 and a molecular weight of 379.41 g/mol. Its IUPAC name is 1-[4-[(2R)-2-(9,10-diazatricyclo[6.3.0.03,6]undeca-1,3(6),7,10-tetraen-7-yl)-1,1-difluoro-2-hydroxyethyl]piperidin-1-yl]-2-methoxyethanone.

Molecular Properties

Compound Name1-[4-[(2R)-2-(9,10-diazatricyclo[6.3.0.03,6]undeca-1,3(6),7,10-tetraen-7-yl)-1,1-difluoro-2-hydroxyethyl]piperidin-1-yl]-2-methoxyethanone
PubChem CID134410312
Molecular FormulaC19H23F2N3O3
Molecular Weight379.41 g/mol
Exact Mass379.17
IUPAC Name1-[4-[(2R)-2-(9,10-diazatricyclo[6.3.0.03,6]undeca-1,3(6),7,10-tetraen-7-yl)-1,1-difluoro-2-hydroxyethyl]piperidin-1-yl]-2-methoxyethanone
SMILESCOCC(=O)N1CCC(C(F)(F)[C@H](O)c2c3c(cc4cn[nH]c24)CC3)CC1
InChIInChI=1S/C19H23F2N3O3/c1-27-10-15(25)24-6-4-13(5-7-24)19(20,21)18(26)16-14-3-2-11(14)8-12-9-22-23-17(12)16/h8-9,13,18,26H,2-7,10H2,1H3,(H,22,23)/t18-/m1/s1
InChIKeyMAGBAUHNFOCLIR-GOSISDBHSA-N
XLogP2.22
TPSA78.45 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500379.41
LogP ≤ 52.22
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze 1-[4-[(2R)-2-(9,10-diazatricyclo[6.3.0.03,6]undeca-1,3(6),7,10-tetraen-7-yl)-1,1-difluoro-2-hydroxyethyl]piperidin-1-yl]-2-methoxyethanone with MolForge

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Frequently Asked Questions

What is the IUPAC name of 1-[4-[(2R)-2-(9,10-diazatricyclo[6.3.0.03,6]undeca-1,3(6),7,10-tetraen-7-yl)-1,1-difluoro-2-hydroxyethyl]piperidin-1-yl]-2-methoxyethanone?
The IUPAC name of 1-[4-[(2R)-2-(9,10-diazatricyclo[6.3.0.03,6]undeca-1,3(6),7,10-tetraen-7-yl)-1,1-difluoro-2-hydroxyethyl]piperidin-1-yl]-2-methoxyethanone (CID 134410312) is 1-[4-[(2R)-2-(9,10-diazatricyclo[6.3.0.03,6]undeca-1,3(6),7,10-tetraen-7-yl)-1,1-difluoro-2-hydroxyethyl]piperidin-1-yl]-2-methoxyethanone.
What is the SMILES notation for 1-[4-[(2R)-2-(9,10-diazatricyclo[6.3.0.03,6]undeca-1,3(6),7,10-tetraen-7-yl)-1,1-difluoro-2-hydroxyethyl]piperidin-1-yl]-2-methoxyethanone?
The canonical SMILES for 1-[4-[(2R)-2-(9,10-diazatricyclo[6.3.0.03,6]undeca-1,3(6),7,10-tetraen-7-yl)-1,1-difluoro-2-hydroxyethyl]piperidin-1-yl]-2-methoxyethanone is COCC(=O)N1CCC(C(F)(F)[C@H](O)c2c3c(cc4cn[nH]c24)CC3)CC1.
What is the InChIKey of 1-[4-[(2R)-2-(9,10-diazatricyclo[6.3.0.03,6]undeca-1,3(6),7,10-tetraen-7-yl)-1,1-difluoro-2-hydroxyethyl]piperidin-1-yl]-2-methoxyethanone?
The InChIKey is MAGBAUHNFOCLIR-GOSISDBHSA-N. The full InChI is InChI=1S/C19H23F2N3O3/c1-27-10-15(25)24-6-4-13(5-7-24)19(20,21)18(26)16-14-3-2-11(14)8-12-9-22-23-17(12)16/h8-9,13,18,26H,2-7,10H2,1H3,(H,22,23)/t18-/m1/s1.
What are the key properties of 1-[4-[(2R)-2-(9,10-diazatricyclo[6.3.0.03,6]undeca-1,3(6),7,10-tetraen-7-yl)-1,1-difluoro-2-hydroxyethyl]piperidin-1-yl]-2-methoxyethanone?
1-[4-[(2R)-2-(9,10-diazatricyclo[6.3.0.03,6]undeca-1,3(6),7,10-tetraen-7-yl)-1,1-difluoro-2-hydroxyethyl]piperidin-1-yl]-2-methoxyethanone has a molecular weight of 379.41 g/mol, XLogP of 2.22, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[(2R)-2-(9,10-diazatricyclo[6.3.0.03,6]undeca-1,3(6),7,10-tetraen-7-yl)-1,1-difluoro-2-hydroxyethyl]piperidin-1-yl]-2-methoxyethanone is sourced from PubChem (CID 134410312), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).