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

C21H27FN2O2 — CID 42216241

IUPAC(1S,5S,7S)-3-cyclopentyl-7-(4-fluoro-3-methoxyphenyl)-3,8-diazatricyclo[6.3.0.01,5]undecan-2-one
SMILESCOc1cc([C@@H]2C[C@H]3CN(C4CCCC4)C(=O)[C@]34CCCN24)ccc1F
InChIInChI=1S/C21H27FN2O2/c1-26-19-11-14(7-8-17(19)22)18-12-15-13-23(16-5-2-3-6-16)20(25)21(15)9-4-10-24(18)21/h7-8,11,15-16,18H,2-6,9-10,12-13H2,1H3/t15-,18-,21-/m0/s1
InChIKeyPQYQUJLZZDNQIO-XERREHJYSA-N
MW358.46 g/mol
LogP3.51
Rot. Bonds3

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

(1S,5S,7S)-3-cyclopentyl-7-(4-fluoro-3-methoxyphenyl)-3,8-diazatricyclo[6.3.0.01,5]undecan-2-one (PubChem CID 42216241) has the molecular formula C21H27FN2O2 and a molecular weight of 358.46 g/mol. Its IUPAC name is (1S,5S,7S)-3-cyclopentyl-7-(4-fluoro-3-methoxyphenyl)-3,8-diazatricyclo[6.3.0.01,5]undecan-2-one.

Molecular Properties

Compound Name(1S,5S,7S)-3-cyclopentyl-7-(4-fluoro-3-methoxyphenyl)-3,8-diazatricyclo[6.3.0.01,5]undecan-2-one
PubChem CID42216241
Molecular FormulaC21H27FN2O2
Molecular Weight358.46 g/mol
Exact Mass358.21
IUPAC Name(1S,5S,7S)-3-cyclopentyl-7-(4-fluoro-3-methoxyphenyl)-3,8-diazatricyclo[6.3.0.01,5]undecan-2-one
SMILESCOc1cc([C@@H]2C[C@H]3CN(C4CCCC4)C(=O)[C@]34CCCN24)ccc1F
InChIInChI=1S/C21H27FN2O2/c1-26-19-11-14(7-8-17(19)22)18-12-15-13-23(16-5-2-3-6-16)20(25)21(15)9-4-10-24(18)21/h7-8,11,15-16,18H,2-6,9-10,12-13H2,1H3/t15-,18-,21-/m0/s1
InChIKeyPQYQUJLZZDNQIO-XERREHJYSA-N
XLogP3.51
TPSA32.78 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500358.46
LogP ≤ 53.51
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of (1S,5S,7S)-3-cyclopentyl-7-(4-fluoro-3-methoxyphenyl)-3,8-diazatricyclo[6.3.0.01,5]undecan-2-one?
The IUPAC name of (1S,5S,7S)-3-cyclopentyl-7-(4-fluoro-3-methoxyphenyl)-3,8-diazatricyclo[6.3.0.01,5]undecan-2-one (CID 42216241) is (1S,5S,7S)-3-cyclopentyl-7-(4-fluoro-3-methoxyphenyl)-3,8-diazatricyclo[6.3.0.01,5]undecan-2-one.
What is the SMILES notation for (1S,5S,7S)-3-cyclopentyl-7-(4-fluoro-3-methoxyphenyl)-3,8-diazatricyclo[6.3.0.01,5]undecan-2-one?
The canonical SMILES for (1S,5S,7S)-3-cyclopentyl-7-(4-fluoro-3-methoxyphenyl)-3,8-diazatricyclo[6.3.0.01,5]undecan-2-one is COc1cc([C@@H]2C[C@H]3CN(C4CCCC4)C(=O)[C@]34CCCN24)ccc1F.
What is the InChIKey of (1S,5S,7S)-3-cyclopentyl-7-(4-fluoro-3-methoxyphenyl)-3,8-diazatricyclo[6.3.0.01,5]undecan-2-one?
The InChIKey is PQYQUJLZZDNQIO-XERREHJYSA-N. The full InChI is InChI=1S/C21H27FN2O2/c1-26-19-11-14(7-8-17(19)22)18-12-15-13-23(16-5-2-3-6-16)20(25)21(15)9-4-10-24(18)21/h7-8,11,15-16,18H,2-6,9-10,12-13H2,1H3/t15-,18-,21-/m0/s1.
What are the key properties of (1S,5S,7S)-3-cyclopentyl-7-(4-fluoro-3-methoxyphenyl)-3,8-diazatricyclo[6.3.0.01,5]undecan-2-one?
(1S,5S,7S)-3-cyclopentyl-7-(4-fluoro-3-methoxyphenyl)-3,8-diazatricyclo[6.3.0.01,5]undecan-2-one has a molecular weight of 358.46 g/mol, XLogP of 3.51, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,5S,7S)-3-cyclopentyl-7-(4-fluoro-3-methoxyphenyl)-3,8-diazatricyclo[6.3.0.01,5]undecan-2-one is sourced from PubChem (CID 42216241), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).