1-[(2R,3R,6R)-3-(3,5-difluorophenyl)-1,5-diazatricyclo[5.2.2.02,6]undecan-5-yl]-2-(1-methylpyrrol-2-yl)ethane-1,2-dione

C22H23F2N3O2 — CID 72873802

IUPAC1-[(2R,3R,6R)-3-(3,5-difluorophenyl)-1,5-diazatricyclo[5.2.2.02,6]undecan-5-yl]-2-(1-methylpyrrol-2-yl)ethane-1,2-dione
SMILESCn1cccc1C(=O)C(=O)N1C[C@@H](c2cc(F)cc(F)c2)[C@@H]2[C@H]1C1CCN2CC1
InChIInChI=1S/C22H23F2N3O2/c1-25-6-2-3-18(25)21(28)22(29)27-12-17(14-9-15(23)11-16(24)10-14)20-19(27)13-4-7-26(20)8-5-13/h2-3,6,9-11,13,17,19-20H,4-5,7-8,12H2,1H3/t17-,19+,20+/m0/s1
InChIKeyFBXKKZGKLFJIMB-DFQSSKMNSA-N
MW399.44 g/mol
LogP2.57
Rot. Bonds3

About 1-[(2R,3R,6R)-3-(3,5-difluorophenyl)-1,5-diazatricyclo[5.2.2.02,6]undecan-5-yl]-2-(1-methylpyrrol-2-yl)ethane-1,2-dione

1-[(2R,3R,6R)-3-(3,5-difluorophenyl)-1,5-diazatricyclo[5.2.2.02,6]undecan-5-yl]-2-(1-methylpyrrol-2-yl)ethane-1,2-dione (PubChem CID 72873802) has the molecular formula C22H23F2N3O2 and a molecular weight of 399.44 g/mol. Its IUPAC name is 1-[(2R,3R,6R)-3-(3,5-difluorophenyl)-1,5-diazatricyclo[5.2.2.02,6]undecan-5-yl]-2-(1-methylpyrrol-2-yl)ethane-1,2-dione.

Molecular Properties

Compound Name1-[(2R,3R,6R)-3-(3,5-difluorophenyl)-1,5-diazatricyclo[5.2.2.02,6]undecan-5-yl]-2-(1-methylpyrrol-2-yl)ethane-1,2-dione
PubChem CID72873802
Molecular FormulaC22H23F2N3O2
Molecular Weight399.44 g/mol
Exact Mass399.18
IUPAC Name1-[(2R,3R,6R)-3-(3,5-difluorophenyl)-1,5-diazatricyclo[5.2.2.02,6]undecan-5-yl]-2-(1-methylpyrrol-2-yl)ethane-1,2-dione
SMILESCn1cccc1C(=O)C(=O)N1C[C@@H](c2cc(F)cc(F)c2)[C@@H]2[C@H]1C1CCN2CC1
InChIInChI=1S/C22H23F2N3O2/c1-25-6-2-3-18(25)21(28)22(29)27-12-17(14-9-15(23)11-16(24)10-14)20-19(27)13-4-7-26(20)8-5-13/h2-3,6,9-11,13,17,19-20H,4-5,7-8,12H2,1H3/t17-,19+,20+/m0/s1
InChIKeyFBXKKZGKLFJIMB-DFQSSKMNSA-N
XLogP2.57
TPSA45.55 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500399.44
LogP ≤ 52.57
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'diketo_group', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-[(2R,3R,6R)-3-(3,5-difluorophenyl)-1,5-diazatricyclo[5.2.2.02,6]undecan-5-yl]-2-(1-methylpyrrol-2-yl)ethane-1,2-dione?
The IUPAC name of 1-[(2R,3R,6R)-3-(3,5-difluorophenyl)-1,5-diazatricyclo[5.2.2.02,6]undecan-5-yl]-2-(1-methylpyrrol-2-yl)ethane-1,2-dione (CID 72873802) is 1-[(2R,3R,6R)-3-(3,5-difluorophenyl)-1,5-diazatricyclo[5.2.2.02,6]undecan-5-yl]-2-(1-methylpyrrol-2-yl)ethane-1,2-dione.
What is the SMILES notation for 1-[(2R,3R,6R)-3-(3,5-difluorophenyl)-1,5-diazatricyclo[5.2.2.02,6]undecan-5-yl]-2-(1-methylpyrrol-2-yl)ethane-1,2-dione?
The canonical SMILES for 1-[(2R,3R,6R)-3-(3,5-difluorophenyl)-1,5-diazatricyclo[5.2.2.02,6]undecan-5-yl]-2-(1-methylpyrrol-2-yl)ethane-1,2-dione is Cn1cccc1C(=O)C(=O)N1C[C@@H](c2cc(F)cc(F)c2)[C@@H]2[C@H]1C1CCN2CC1.
What is the InChIKey of 1-[(2R,3R,6R)-3-(3,5-difluorophenyl)-1,5-diazatricyclo[5.2.2.02,6]undecan-5-yl]-2-(1-methylpyrrol-2-yl)ethane-1,2-dione?
The InChIKey is FBXKKZGKLFJIMB-DFQSSKMNSA-N. The full InChI is InChI=1S/C22H23F2N3O2/c1-25-6-2-3-18(25)21(28)22(29)27-12-17(14-9-15(23)11-16(24)10-14)20-19(27)13-4-7-26(20)8-5-13/h2-3,6,9-11,13,17,19-20H,4-5,7-8,12H2,1H3/t17-,19+,20+/m0/s1.
What are the key properties of 1-[(2R,3R,6R)-3-(3,5-difluorophenyl)-1,5-diazatricyclo[5.2.2.02,6]undecan-5-yl]-2-(1-methylpyrrol-2-yl)ethane-1,2-dione?
1-[(2R,3R,6R)-3-(3,5-difluorophenyl)-1,5-diazatricyclo[5.2.2.02,6]undecan-5-yl]-2-(1-methylpyrrol-2-yl)ethane-1,2-dione has a molecular weight of 399.44 g/mol, XLogP of 2.57, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2R,3R,6R)-3-(3,5-difluorophenyl)-1,5-diazatricyclo[5.2.2.02,6]undecan-5-yl]-2-(1-methylpyrrol-2-yl)ethane-1,2-dione is sourced from PubChem (CID 72873802), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).