(1R,5R)-6-[(5-fluoro-3-methyl-1H-indol-2-yl)methyl]-N,N-dimethyl-3,6-diazabicyclo[3.2.2]nonane-3-carboxamide

C20H27FN4O — CID 72903638

IUPAC(1R,5R)-6-[(5-fluoro-3-methyl-1H-indol-2-yl)methyl]-N,N-dimethyl-3,6-diazabicyclo[3.2.2]nonane-3-carboxamide
SMILESCc1c(CN2C[C@H]3CC[C@@H]2CN(C(=O)N(C)C)C3)[nH]c2ccc(F)cc12
InChIInChI=1S/C20H27FN4O/c1-13-17-8-15(21)5-7-18(17)22-19(13)12-24-9-14-4-6-16(24)11-25(10-14)20(26)23(2)3/h5,7-8,14,16,22H,4,6,9-12H2,1-3H3/t14-,16-/m1/s1
InChIKeyGSKQSJVGCAGRFF-GDBMZVCRSA-N
MW358.46 g/mol
LogP3.19
Rot. Bonds2

About (1R,5R)-6-[(5-fluoro-3-methyl-1H-indol-2-yl)methyl]-N,N-dimethyl-3,6-diazabicyclo[3.2.2]nonane-3-carboxamide

(1R,5R)-6-[(5-fluoro-3-methyl-1H-indol-2-yl)methyl]-N,N-dimethyl-3,6-diazabicyclo[3.2.2]nonane-3-carboxamide (PubChem CID 72903638) has the molecular formula C20H27FN4O and a molecular weight of 358.46 g/mol. Its IUPAC name is (1R,5R)-6-[(5-fluoro-3-methyl-1H-indol-2-yl)methyl]-N,N-dimethyl-3,6-diazabicyclo[3.2.2]nonane-3-carboxamide.

Molecular Properties

Compound Name(1R,5R)-6-[(5-fluoro-3-methyl-1H-indol-2-yl)methyl]-N,N-dimethyl-3,6-diazabicyclo[3.2.2]nonane-3-carboxamide
PubChem CID72903638
Molecular FormulaC20H27FN4O
Molecular Weight358.46 g/mol
Exact Mass358.22
IUPAC Name(1R,5R)-6-[(5-fluoro-3-methyl-1H-indol-2-yl)methyl]-N,N-dimethyl-3,6-diazabicyclo[3.2.2]nonane-3-carboxamide
SMILESCc1c(CN2C[C@H]3CC[C@@H]2CN(C(=O)N(C)C)C3)[nH]c2ccc(F)cc12
InChIInChI=1S/C20H27FN4O/c1-13-17-8-15(21)5-7-18(17)22-19(13)12-24-9-14-4-6-16(24)11-25(10-14)20(26)23(2)3/h5,7-8,14,16,22H,4,6,9-12H2,1-3H3/t14-,16-/m1/s1
InChIKeyGSKQSJVGCAGRFF-GDBMZVCRSA-N
XLogP3.19
TPSA42.58 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500358.46
LogP ≤ 53.19
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'indol_3yl_alk(461)', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (1R,5R)-6-[(5-fluoro-3-methyl-1H-indol-2-yl)methyl]-N,N-dimethyl-3,6-diazabicyclo[3.2.2]nonane-3-carboxamide?
The IUPAC name of (1R,5R)-6-[(5-fluoro-3-methyl-1H-indol-2-yl)methyl]-N,N-dimethyl-3,6-diazabicyclo[3.2.2]nonane-3-carboxamide (CID 72903638) is (1R,5R)-6-[(5-fluoro-3-methyl-1H-indol-2-yl)methyl]-N,N-dimethyl-3,6-diazabicyclo[3.2.2]nonane-3-carboxamide.
What is the SMILES notation for (1R,5R)-6-[(5-fluoro-3-methyl-1H-indol-2-yl)methyl]-N,N-dimethyl-3,6-diazabicyclo[3.2.2]nonane-3-carboxamide?
The canonical SMILES for (1R,5R)-6-[(5-fluoro-3-methyl-1H-indol-2-yl)methyl]-N,N-dimethyl-3,6-diazabicyclo[3.2.2]nonane-3-carboxamide is Cc1c(CN2C[C@H]3CC[C@@H]2CN(C(=O)N(C)C)C3)[nH]c2ccc(F)cc12.
What is the InChIKey of (1R,5R)-6-[(5-fluoro-3-methyl-1H-indol-2-yl)methyl]-N,N-dimethyl-3,6-diazabicyclo[3.2.2]nonane-3-carboxamide?
The InChIKey is GSKQSJVGCAGRFF-GDBMZVCRSA-N. The full InChI is InChI=1S/C20H27FN4O/c1-13-17-8-15(21)5-7-18(17)22-19(13)12-24-9-14-4-6-16(24)11-25(10-14)20(26)23(2)3/h5,7-8,14,16,22H,4,6,9-12H2,1-3H3/t14-,16-/m1/s1.
What are the key properties of (1R,5R)-6-[(5-fluoro-3-methyl-1H-indol-2-yl)methyl]-N,N-dimethyl-3,6-diazabicyclo[3.2.2]nonane-3-carboxamide?
(1R,5R)-6-[(5-fluoro-3-methyl-1H-indol-2-yl)methyl]-N,N-dimethyl-3,6-diazabicyclo[3.2.2]nonane-3-carboxamide has a molecular weight of 358.46 g/mol, XLogP of 3.19, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,5R)-6-[(5-fluoro-3-methyl-1H-indol-2-yl)methyl]-N,N-dimethyl-3,6-diazabicyclo[3.2.2]nonane-3-carboxamide is sourced from PubChem (CID 72903638), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).