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

C23H23FN2O3 — CID 155500258

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

(1S,8R)-9-[2-[(3-fluoro-4-methylphenyl)methyl]benzoyl]-2-oxa-5,9-diazatricyclo[6.3.0.01,5]undecan-6-one (PubChem CID 155500258) has the molecular formula C23H23FN2O3 and a molecular weight of 394.45 g/mol. Its IUPAC name is (1S,8R)-9-[2-[(3-fluoro-4-methylphenyl)methyl]benzoyl]-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)methyl]benzoyl]-2-oxa-5,9-diazatricyclo[6.3.0.01,5]undecan-6-one
• PubChem CID: 155500258
• Molecular Formula: C23H23FN2O3
• Molecular Weight: 394.45 g/mol
• Exact Mass: 394.17
• IUPAC Name: (1S,8R)-9-[2-[(3-fluoro-4-methylphenyl)methyl]benzoyl]-2-oxa-5,9-diazatricyclo[6.3.0.01,5]undecan-6-one
• SMILES: Cc1ccc(Cc2ccccc2C(=O)N2CC[C@@]34OCCN3C(=O)C[C@@H]24)cc1F
• InChI: InChI=1S/C23H23FN2O3/c1-15-6-7-16(13-19(15)24)12-17-4-2-3-5-18(17)22(28)25-9-8-23-20(25)14-21(27)26(23)10-11-29-23/h2-7,13,20H,8-12,14H2,1H3/t20-,23+/m1/s1
• InChIKey: RDAGQRIWGPUPQP-OFNKIYASSA-N
• XLogP: 2.90
• TPSA: 49.85 Ų
• H-Bond Acceptors: 3
• Rotatable Bonds: 3
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	394.45
LogP ≤ 5	2.90
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	3

Frequently Asked Questions

What is the IUPAC name of (1S,8R)-9-[2-[(3-fluoro-4-methylphenyl)methyl]benzoyl]-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)methyl]benzoyl]-2-oxa-5,9-diazatricyclo[6.3.0.01,5]undecan-6-one (CID 155500258) is (1S,8R)-9-[2-[(3-fluoro-4-methylphenyl)methyl]benzoyl]-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)methyl]benzoyl]-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)methyl]benzoyl]-2-oxa-5,9-diazatricyclo[6.3.0.01,5]undecan-6-one is Cc1ccc(Cc2ccccc2C(=O)N2CC[C@@]34OCCN3C(=O)C[C@@H]24)cc1F.

What is the InChIKey of (1S,8R)-9-[2-[(3-fluoro-4-methylphenyl)methyl]benzoyl]-2-oxa-5,9-diazatricyclo[6.3.0.01,5]undecan-6-one?

The InChIKey is RDAGQRIWGPUPQP-OFNKIYASSA-N. The full InChI is InChI=1S/C23H23FN2O3/c1-15-6-7-16(13-19(15)24)12-17-4-2-3-5-18(17)22(28)25-9-8-23-20(25)14-21(27)26(23)10-11-29-23/h2-7,13,20H,8-12,14H2,1H3/t20-,23+/m1/s1.

What are the key properties of (1S,8R)-9-[2-[(3-fluoro-4-methylphenyl)methyl]benzoyl]-2-oxa-5,9-diazatricyclo[6.3.0.01,5]undecan-6-one?

(1S,8R)-9-[2-[(3-fluoro-4-methylphenyl)methyl]benzoyl]-2-oxa-5,9-diazatricyclo[6.3.0.01,5]undecan-6-one has a molecular weight of 394.45 g/mol, XLogP of 2.90, 3 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)methyl]benzoyl]-2-oxa-5,9-diazatricyclo[6.3.0.01,5]undecan-6-one is sourced from PubChem (CID 155500258), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).