(10R,11S)-14-(2-fluorobenzoyl)-10,11-dihydroxy-3-(pyridin-2-ylmethyl)-8-oxa-3,14-diazaspiro[5.12]octadecan-7-one

C28H36FN3O5 — CID 155993075

About (10R,11S)-14-(2-fluorobenzoyl)-10,11-dihydroxy-3-(pyridin-2-ylmethyl)-8-oxa-3,14-diazaspiro[5.12]octadecan-7-one

(10R,11S)-14-(2-fluorobenzoyl)-10,11-dihydroxy-3-(pyridin-2-ylmethyl)-8-oxa-3,14-diazaspiro[5.12]octadecan-7-one (PubChem CID 155993075) has the molecular formula C28H36FN3O5 and a molecular weight of 513.61 g/mol. Its IUPAC name is (10R,11S)-14-(2-fluorobenzoyl)-10,11-dihydroxy-3-(pyridin-2-ylmethyl)-8-oxa-3,14-diazaspiro[5.12]octadecan-7-one.

Molecular Properties

• Compound Name: (10R,11S)-14-(2-fluorobenzoyl)-10,11-dihydroxy-3-(pyridin-2-ylmethyl)-8-oxa-3,14-diazaspiro[5.12]octadecan-7-one
• PubChem CID: 155993075
• Molecular Formula: C28H36FN3O5
• Molecular Weight: 513.61 g/mol
• Exact Mass: 513.26
• IUPAC Name: (10R,11S)-14-(2-fluorobenzoyl)-10,11-dihydroxy-3-(pyridin-2-ylmethyl)-8-oxa-3,14-diazaspiro[5.12]octadecan-7-one
• SMILES: O=C(c1ccccc1F)N1CCCCC2(CCN(Cc3ccccn3)CC2)C(=O)OC[C@@H](O)[C@@H](O)CC1
• InChI: InChI=1S/C28H36FN3O5/c29-23-9-2-1-8-22(23)26(35)32-15-6-4-11-28(27(36)37-20-25(34)24(33)10-16-32)12-17-31(18-13-28)19-21-7-3-5-14-30-21/h1-3,5,7-9,14,24-25,33-34H,4,6,10-13,15-20H2/t24-,25+/m0/s1
• InChIKey: LFOLTHUGRIAMOE-LOSJGSFVSA-N
• XLogP: 2.78
• TPSA: 103.20 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 3
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	513.61
LogP ≤ 5	2.78
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of (10R,11S)-14-(2-fluorobenzoyl)-10,11-dihydroxy-3-(pyridin-2-ylmethyl)-8-oxa-3,14-diazaspiro[5.12]octadecan-7-one?

The IUPAC name of (10R,11S)-14-(2-fluorobenzoyl)-10,11-dihydroxy-3-(pyridin-2-ylmethyl)-8-oxa-3,14-diazaspiro[5.12]octadecan-7-one (CID 155993075) is (10R,11S)-14-(2-fluorobenzoyl)-10,11-dihydroxy-3-(pyridin-2-ylmethyl)-8-oxa-3,14-diazaspiro[5.12]octadecan-7-one.

What is the SMILES notation for (10R,11S)-14-(2-fluorobenzoyl)-10,11-dihydroxy-3-(pyridin-2-ylmethyl)-8-oxa-3,14-diazaspiro[5.12]octadecan-7-one?

The canonical SMILES for (10R,11S)-14-(2-fluorobenzoyl)-10,11-dihydroxy-3-(pyridin-2-ylmethyl)-8-oxa-3,14-diazaspiro[5.12]octadecan-7-one is O=C(c1ccccc1F)N1CCCCC2(CCN(Cc3ccccn3)CC2)C(=O)OC[C@@H](O)[C@@H](O)CC1.

What is the InChIKey of (10R,11S)-14-(2-fluorobenzoyl)-10,11-dihydroxy-3-(pyridin-2-ylmethyl)-8-oxa-3,14-diazaspiro[5.12]octadecan-7-one?

The InChIKey is LFOLTHUGRIAMOE-LOSJGSFVSA-N. The full InChI is InChI=1S/C28H36FN3O5/c29-23-9-2-1-8-22(23)26(35)32-15-6-4-11-28(27(36)37-20-25(34)24(33)10-16-32)12-17-31(18-13-28)19-21-7-3-5-14-30-21/h1-3,5,7-9,14,24-25,33-34H,4,6,10-13,15-20H2/t24-,25+/m0/s1.

What are the key properties of (10R,11S)-14-(2-fluorobenzoyl)-10,11-dihydroxy-3-(pyridin-2-ylmethyl)-8-oxa-3,14-diazaspiro[5.12]octadecan-7-one?

(10R,11S)-14-(2-fluorobenzoyl)-10,11-dihydroxy-3-(pyridin-2-ylmethyl)-8-oxa-3,14-diazaspiro[5.12]octadecan-7-one has a molecular weight of 513.61 g/mol, XLogP of 2.78, 3 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (10R,11S)-14-(2-fluorobenzoyl)-10,11-dihydroxy-3-(pyridin-2-ylmethyl)-8-oxa-3,14-diazaspiro[5.12]octadecan-7-one is sourced from PubChem (CID 155993075), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).