[(6S)-8-(3-fluoro-2-pyridinyl)-1-oxa-4,8-diazaspiro[5.5]undecan-4-yl]-(1H-pyrrol-2-yl)methanone

C18H21FN4O2 — CID 97492105

About [(6S)-8-(3-fluoro-2-pyridinyl)-1-oxa-4,8-diazaspiro[5.5]undecan-4-yl]-(1H-pyrrol-2-yl)methanone

[(6S)-8-(3-fluoro-2-pyridinyl)-1-oxa-4,8-diazaspiro[5.5]undecan-4-yl]-(1H-pyrrol-2-yl)methanone (PubChem CID 97492105) has the molecular formula C18H21FN4O2 and a molecular weight of 344.39 g/mol. Its IUPAC name is [(6S)-8-(3-fluoro-2-pyridinyl)-1-oxa-4,8-diazaspiro[5.5]undecan-4-yl]-(1H-pyrrol-2-yl)methanone.

Molecular Properties

• Compound Name: [(6S)-8-(3-fluoro-2-pyridinyl)-1-oxa-4,8-diazaspiro[5.5]undecan-4-yl]-(1H-pyrrol-2-yl)methanone
• PubChem CID: 97492105
• Molecular Formula: C18H21FN4O2
• Molecular Weight: 344.39 g/mol
• Exact Mass: 344.16
• IUPAC Name: [(6S)-8-(3-fluoro-2-pyridinyl)-1-oxa-4,8-diazaspiro[5.5]undecan-4-yl]-(1H-pyrrol-2-yl)methanone
• SMILES: O=C(c1ccc[nH]1)N1CCO[C@]2(CCCN(c3ncccc3F)C2)C1
• InChI: InChI=1S/C18H21FN4O2/c19-14-4-1-8-21-16(14)22-9-3-6-18(12-22)13-23(10-11-25-18)17(24)15-5-2-7-20-15/h1-2,4-5,7-8,20H,3,6,9-13H2/t18-/m0/s1
• InChIKey: RFAHXTULAYFVBE-SFHVURJKSA-N
• XLogP: 2.06
• TPSA: 61.46 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 2
• Heavy Atoms: 25
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	344.39
LogP ≤ 5	2.06
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of [(6S)-8-(3-fluoro-2-pyridinyl)-1-oxa-4,8-diazaspiro[5.5]undecan-4-yl]-(1H-pyrrol-2-yl)methanone?

The IUPAC name of [(6S)-8-(3-fluoro-2-pyridinyl)-1-oxa-4,8-diazaspiro[5.5]undecan-4-yl]-(1H-pyrrol-2-yl)methanone (CID 97492105) is [(6S)-8-(3-fluoro-2-pyridinyl)-1-oxa-4,8-diazaspiro[5.5]undecan-4-yl]-(1H-pyrrol-2-yl)methanone.

What is the SMILES notation for [(6S)-8-(3-fluoro-2-pyridinyl)-1-oxa-4,8-diazaspiro[5.5]undecan-4-yl]-(1H-pyrrol-2-yl)methanone?

The canonical SMILES for [(6S)-8-(3-fluoro-2-pyridinyl)-1-oxa-4,8-diazaspiro[5.5]undecan-4-yl]-(1H-pyrrol-2-yl)methanone is O=C(c1ccc[nH]1)N1CCO[C@]2(CCCN(c3ncccc3F)C2)C1.

What is the InChIKey of [(6S)-8-(3-fluoro-2-pyridinyl)-1-oxa-4,8-diazaspiro[5.5]undecan-4-yl]-(1H-pyrrol-2-yl)methanone?

The InChIKey is RFAHXTULAYFVBE-SFHVURJKSA-N. The full InChI is InChI=1S/C18H21FN4O2/c19-14-4-1-8-21-16(14)22-9-3-6-18(12-22)13-23(10-11-25-18)17(24)15-5-2-7-20-15/h1-2,4-5,7-8,20H,3,6,9-13H2/t18-/m0/s1.

What are the key properties of [(6S)-8-(3-fluoro-2-pyridinyl)-1-oxa-4,8-diazaspiro[5.5]undecan-4-yl]-(1H-pyrrol-2-yl)methanone?

[(6S)-8-(3-fluoro-2-pyridinyl)-1-oxa-4,8-diazaspiro[5.5]undecan-4-yl]-(1H-pyrrol-2-yl)methanone has a molecular weight of 344.39 g/mol, XLogP of 2.06, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for [(6S)-8-(3-fluoro-2-pyridinyl)-1-oxa-4,8-diazaspiro[5.5]undecan-4-yl]-(1H-pyrrol-2-yl)methanone is sourced from PubChem (CID 97492105), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).