(1S,8R)-9-[2-(3-fluoro-4-methylphenyl)acetyl]-2-oxa-5,9-diazatricyclo[6.3.0.01,5]undecan-6-one

C17H19FN2O3 — CID 154817226

IUPAC(1S,8R)-9-[2-(3-fluoro-4-methylphenyl)acetyl]-2-oxa-5,9-diazatricyclo[6.3.0.01,5]undecan-6-one
SMILESCc1ccc(CC(=O)N2CC[C@@]34OCCN3C(=O)C[C@@H]24)cc1F
InChIInChI=1S/C17H19FN2O3/c1-11-2-3-12(8-13(11)18)9-15(21)19-5-4-17-14(19)10-16(22)20(17)6-7-23-17/h2-3,8,14H,4-7,9-10H2,1H3/t14-,17+/m1/s1
InChIKeyYQZNVQUVKZRRPQ-PBHICJAKSA-N
MW318.35 g/mol
LogP1.24
Rot. Bonds2

About (1S,8R)-9-[2-(3-fluoro-4-methylphenyl)acetyl]-2-oxa-5,9-diazatricyclo[6.3.0.01,5]undecan-6-one

(1S,8R)-9-[2-(3-fluoro-4-methylphenyl)acetyl]-2-oxa-5,9-diazatricyclo[6.3.0.01,5]undecan-6-one (PubChem CID 154817226) has the molecular formula C17H19FN2O3 and a molecular weight of 318.35 g/mol. Its IUPAC name is (1S,8R)-9-[2-(3-fluoro-4-methylphenyl)acetyl]-2-oxa-5,9-diazatricyclo[6.3.0.01,5]undecan-6-one.

Molecular Properties

Compound Name(1S,8R)-9-[2-(3-fluoro-4-methylphenyl)acetyl]-2-oxa-5,9-diazatricyclo[6.3.0.01,5]undecan-6-one
PubChem CID154817226
Molecular FormulaC17H19FN2O3
Molecular Weight318.35 g/mol
Exact Mass318.14
IUPAC Name(1S,8R)-9-[2-(3-fluoro-4-methylphenyl)acetyl]-2-oxa-5,9-diazatricyclo[6.3.0.01,5]undecan-6-one
SMILESCc1ccc(CC(=O)N2CC[C@@]34OCCN3C(=O)C[C@@H]24)cc1F
InChIInChI=1S/C17H19FN2O3/c1-11-2-3-12(8-13(11)18)9-15(21)19-5-4-17-14(19)10-16(22)20(17)6-7-23-17/h2-3,8,14H,4-7,9-10H2,1H3/t14-,17+/m1/s1
InChIKeyYQZNVQUVKZRRPQ-PBHICJAKSA-N
XLogP1.24
TPSA49.85 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.35
LogP ≤ 51.24
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of (1S,8R)-9-[2-(3-fluoro-4-methylphenyl)acetyl]-2-oxa-5,9-diazatricyclo[6.3.0.01,5]undecan-6-one?
The IUPAC name of (1S,8R)-9-[2-(3-fluoro-4-methylphenyl)acetyl]-2-oxa-5,9-diazatricyclo[6.3.0.01,5]undecan-6-one (CID 154817226) is (1S,8R)-9-[2-(3-fluoro-4-methylphenyl)acetyl]-2-oxa-5,9-diazatricyclo[6.3.0.01,5]undecan-6-one.
What is the SMILES notation for (1S,8R)-9-[2-(3-fluoro-4-methylphenyl)acetyl]-2-oxa-5,9-diazatricyclo[6.3.0.01,5]undecan-6-one?
The canonical SMILES for (1S,8R)-9-[2-(3-fluoro-4-methylphenyl)acetyl]-2-oxa-5,9-diazatricyclo[6.3.0.01,5]undecan-6-one is Cc1ccc(CC(=O)N2CC[C@@]34OCCN3C(=O)C[C@@H]24)cc1F.
What is the InChIKey of (1S,8R)-9-[2-(3-fluoro-4-methylphenyl)acetyl]-2-oxa-5,9-diazatricyclo[6.3.0.01,5]undecan-6-one?
The InChIKey is YQZNVQUVKZRRPQ-PBHICJAKSA-N. The full InChI is InChI=1S/C17H19FN2O3/c1-11-2-3-12(8-13(11)18)9-15(21)19-5-4-17-14(19)10-16(22)20(17)6-7-23-17/h2-3,8,14H,4-7,9-10H2,1H3/t14-,17+/m1/s1.
What are the key properties of (1S,8R)-9-[2-(3-fluoro-4-methylphenyl)acetyl]-2-oxa-5,9-diazatricyclo[6.3.0.01,5]undecan-6-one?
(1S,8R)-9-[2-(3-fluoro-4-methylphenyl)acetyl]-2-oxa-5,9-diazatricyclo[6.3.0.01,5]undecan-6-one has a molecular weight of 318.35 g/mol, XLogP of 1.24, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,8R)-9-[2-(3-fluoro-4-methylphenyl)acetyl]-2-oxa-5,9-diazatricyclo[6.3.0.01,5]undecan-6-one is sourced from PubChem (CID 154817226), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).