(1S,5S,7S)-7-(4-fluoro-3-methoxyphenyl)-3-methyl-3,8-diazatricyclo[6.3.0.01,5]undecan-2-one

C17H21FN2O2 — CID 42383886

IUPAC(1S,5S,7S)-7-(4-fluoro-3-methoxyphenyl)-3-methyl-3,8-diazatricyclo[6.3.0.01,5]undecan-2-one
SMILESCOc1cc([C@@H]2C[C@H]3CN(C)C(=O)[C@]34CCCN24)ccc1F
InChIInChI=1S/C17H21FN2O2/c1-19-10-12-9-14(11-4-5-13(18)15(8-11)22-2)20-7-3-6-17(12,20)16(19)21/h4-5,8,12,14H,3,6-7,9-10H2,1-2H3/t12-,14-,17-/m0/s1
InChIKeyGGMJJLUBQBCRCB-JDFRZJQESA-N
MW304.37 g/mol
LogP2.20
Rot. Bonds2

About (1S,5S,7S)-7-(4-fluoro-3-methoxyphenyl)-3-methyl-3,8-diazatricyclo[6.3.0.01,5]undecan-2-one

(1S,5S,7S)-7-(4-fluoro-3-methoxyphenyl)-3-methyl-3,8-diazatricyclo[6.3.0.01,5]undecan-2-one (PubChem CID 42383886) has the molecular formula C17H21FN2O2 and a molecular weight of 304.37 g/mol. Its IUPAC name is (1S,5S,7S)-7-(4-fluoro-3-methoxyphenyl)-3-methyl-3,8-diazatricyclo[6.3.0.01,5]undecan-2-one.

Molecular Properties

Compound Name(1S,5S,7S)-7-(4-fluoro-3-methoxyphenyl)-3-methyl-3,8-diazatricyclo[6.3.0.01,5]undecan-2-one
PubChem CID42383886
Molecular FormulaC17H21FN2O2
Molecular Weight304.37 g/mol
Exact Mass304.16
IUPAC Name(1S,5S,7S)-7-(4-fluoro-3-methoxyphenyl)-3-methyl-3,8-diazatricyclo[6.3.0.01,5]undecan-2-one
SMILESCOc1cc([C@@H]2C[C@H]3CN(C)C(=O)[C@]34CCCN24)ccc1F
InChIInChI=1S/C17H21FN2O2/c1-19-10-12-9-14(11-4-5-13(18)15(8-11)22-2)20-7-3-6-17(12,20)16(19)21/h4-5,8,12,14H,3,6-7,9-10H2,1-2H3/t12-,14-,17-/m0/s1
InChIKeyGGMJJLUBQBCRCB-JDFRZJQESA-N
XLogP2.20
TPSA32.78 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500304.37
LogP ≤ 52.20
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of (1S,5S,7S)-7-(4-fluoro-3-methoxyphenyl)-3-methyl-3,8-diazatricyclo[6.3.0.01,5]undecan-2-one?
The IUPAC name of (1S,5S,7S)-7-(4-fluoro-3-methoxyphenyl)-3-methyl-3,8-diazatricyclo[6.3.0.01,5]undecan-2-one (CID 42383886) is (1S,5S,7S)-7-(4-fluoro-3-methoxyphenyl)-3-methyl-3,8-diazatricyclo[6.3.0.01,5]undecan-2-one.
What is the SMILES notation for (1S,5S,7S)-7-(4-fluoro-3-methoxyphenyl)-3-methyl-3,8-diazatricyclo[6.3.0.01,5]undecan-2-one?
The canonical SMILES for (1S,5S,7S)-7-(4-fluoro-3-methoxyphenyl)-3-methyl-3,8-diazatricyclo[6.3.0.01,5]undecan-2-one is COc1cc([C@@H]2C[C@H]3CN(C)C(=O)[C@]34CCCN24)ccc1F.
What is the InChIKey of (1S,5S,7S)-7-(4-fluoro-3-methoxyphenyl)-3-methyl-3,8-diazatricyclo[6.3.0.01,5]undecan-2-one?
The InChIKey is GGMJJLUBQBCRCB-JDFRZJQESA-N. The full InChI is InChI=1S/C17H21FN2O2/c1-19-10-12-9-14(11-4-5-13(18)15(8-11)22-2)20-7-3-6-17(12,20)16(19)21/h4-5,8,12,14H,3,6-7,9-10H2,1-2H3/t12-,14-,17-/m0/s1.
What are the key properties of (1S,5S,7S)-7-(4-fluoro-3-methoxyphenyl)-3-methyl-3,8-diazatricyclo[6.3.0.01,5]undecan-2-one?
(1S,5S,7S)-7-(4-fluoro-3-methoxyphenyl)-3-methyl-3,8-diazatricyclo[6.3.0.01,5]undecan-2-one has a molecular weight of 304.37 g/mol, XLogP of 2.20, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,5S,7S)-7-(4-fluoro-3-methoxyphenyl)-3-methyl-3,8-diazatricyclo[6.3.0.01,5]undecan-2-one is sourced from PubChem (CID 42383886), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).