(10R,11S)-3-benzyl-14-(4-fluorobenzoyl)-10,11-dihydroxy-8-oxa-3,14-diazaspiro[5.12]octadecan-7-one

C29H37FN2O5 — CID 155993116

About (10R,11S)-3-benzyl-14-(4-fluorobenzoyl)-10,11-dihydroxy-8-oxa-3,14-diazaspiro[5.12]octadecan-7-one

(10R,11S)-3-benzyl-14-(4-fluorobenzoyl)-10,11-dihydroxy-8-oxa-3,14-diazaspiro[5.12]octadecan-7-one (PubChem CID 155993116) has the molecular formula C29H37FN2O5 and a molecular weight of 512.62 g/mol. Its IUPAC name is (10R,11S)-3-benzyl-14-(4-fluorobenzoyl)-10,11-dihydroxy-8-oxa-3,14-diazaspiro[5.12]octadecan-7-one.

Molecular Properties

• Compound Name: (10R,11S)-3-benzyl-14-(4-fluorobenzoyl)-10,11-dihydroxy-8-oxa-3,14-diazaspiro[5.12]octadecan-7-one
• PubChem CID: 155993116
• Molecular Formula: C29H37FN2O5
• Molecular Weight: 512.62 g/mol
• Exact Mass: 512.27
• IUPAC Name: (10R,11S)-3-benzyl-14-(4-fluorobenzoyl)-10,11-dihydroxy-8-oxa-3,14-diazaspiro[5.12]octadecan-7-one
• SMILES: O=C(c1ccc(F)cc1)N1CCCCC2(CCN(Cc3ccccc3)CC2)C(=O)OC[C@@H](O)[C@@H](O)CC1
• InChI: InChI=1S/C29H37FN2O5/c30-24-10-8-23(9-11-24)27(35)32-16-5-4-13-29(28(36)37-21-26(34)25(33)12-17-32)14-18-31(19-15-29)20-22-6-2-1-3-7-22/h1-3,6-11,25-26,33-34H,4-5,12-21H2/t25-,26+/m0/s1
• InChIKey: KNCSXGGCMPDGPY-IZZNHLLZSA-N
• XLogP: 3.39
• TPSA: 90.31 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 3
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	512.62
LogP ≤ 5	3.39
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of (10R,11S)-3-benzyl-14-(4-fluorobenzoyl)-10,11-dihydroxy-8-oxa-3,14-diazaspiro[5.12]octadecan-7-one?

The IUPAC name of (10R,11S)-3-benzyl-14-(4-fluorobenzoyl)-10,11-dihydroxy-8-oxa-3,14-diazaspiro[5.12]octadecan-7-one (CID 155993116) is (10R,11S)-3-benzyl-14-(4-fluorobenzoyl)-10,11-dihydroxy-8-oxa-3,14-diazaspiro[5.12]octadecan-7-one.

What is the SMILES notation for (10R,11S)-3-benzyl-14-(4-fluorobenzoyl)-10,11-dihydroxy-8-oxa-3,14-diazaspiro[5.12]octadecan-7-one?

The canonical SMILES for (10R,11S)-3-benzyl-14-(4-fluorobenzoyl)-10,11-dihydroxy-8-oxa-3,14-diazaspiro[5.12]octadecan-7-one is O=C(c1ccc(F)cc1)N1CCCCC2(CCN(Cc3ccccc3)CC2)C(=O)OC[C@@H](O)[C@@H](O)CC1.

What is the InChIKey of (10R,11S)-3-benzyl-14-(4-fluorobenzoyl)-10,11-dihydroxy-8-oxa-3,14-diazaspiro[5.12]octadecan-7-one?

The InChIKey is KNCSXGGCMPDGPY-IZZNHLLZSA-N. The full InChI is InChI=1S/C29H37FN2O5/c30-24-10-8-23(9-11-24)27(35)32-16-5-4-13-29(28(36)37-21-26(34)25(33)12-17-32)14-18-31(19-15-29)20-22-6-2-1-3-7-22/h1-3,6-11,25-26,33-34H,4-5,12-21H2/t25-,26+/m0/s1.

What are the key properties of (10R,11S)-3-benzyl-14-(4-fluorobenzoyl)-10,11-dihydroxy-8-oxa-3,14-diazaspiro[5.12]octadecan-7-one?

(10R,11S)-3-benzyl-14-(4-fluorobenzoyl)-10,11-dihydroxy-8-oxa-3,14-diazaspiro[5.12]octadecan-7-one has a molecular weight of 512.62 g/mol, XLogP of 3.39, 3 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (10R,11S)-3-benzyl-14-(4-fluorobenzoyl)-10,11-dihydroxy-8-oxa-3,14-diazaspiro[5.12]octadecan-7-one is sourced from PubChem (CID 155993116), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).