[6-fluoro-1-[4-(morpholin-4-ylmethyl)phenyl]-5-oxo-4H-thiochromeno[3,4-d]pyrazol-3-yl]-[(1R,6S)-2-oxa-5-azabicyclo[4.2.0]octan-5-yl]methanone

C28H29FN4O4S — CID 166936254

About [6-fluoro-1-[4-(morpholin-4-ylmethyl)phenyl]-5-oxo-4H-thiochromeno[3,4-d]pyrazol-3-yl]-[(1R,6S)-2-oxa-5-azabicyclo[4.2.0]octan-5-yl]methanone

[6-fluoro-1-[4-(morpholin-4-ylmethyl)phenyl]-5-oxo-4H-thiochromeno[3,4-d]pyrazol-3-yl]-[(1R,6S)-2-oxa-5-azabicyclo[4.2.0]octan-5-yl]methanone (PubChem CID 166936254) has the molecular formula C28H29FN4O4S and a molecular weight of 536.63 g/mol. Its IUPAC name is [6-fluoro-1-[4-(morpholin-4-ylmethyl)phenyl]-5-oxo-4H-thiochromeno[3,4-d]pyrazol-3-yl]-[(1R,6S)-2-oxa-5-azabicyclo[4.2.0]octan-5-yl]methanone.

Molecular Properties

• Compound Name: [6-fluoro-1-[4-(morpholin-4-ylmethyl)phenyl]-5-oxo-4H-thiochromeno[3,4-d]pyrazol-3-yl]-[(1R,6S)-2-oxa-5-azabicyclo[4.2.0]octan-5-yl]methanone
• PubChem CID: 166936254
• Molecular Formula: C28H29FN4O4S
• Molecular Weight: 536.63 g/mol
• Exact Mass: 536.19
• IUPAC Name: [6-fluoro-1-[4-(morpholin-4-ylmethyl)phenyl]-5-oxo-4H-thiochromeno[3,4-d]pyrazol-3-yl]-[(1R,6S)-2-oxa-5-azabicyclo[4.2.0]octan-5-yl]methanone
• SMILES: O=C(c1nn(-c2ccc(CN3CCOCC3)cc2)c2c1CS(=O)c1c(F)cccc1-2)N1CCO[C@@H]2CC[C@@H]21
• InChI: InChI=1S/C28H29FN4O4S/c29-22-3-1-2-20-26-21(17-38(35)27(20)22)25(28(34)32-12-15-37-24-9-8-23(24)32)30-33(26)19-6-4-18(5-7-19)16-31-10-13-36-14-11-31/h1-7,23-24H,8-17H2/t23-,24+,38?/m0/s1
• InChIKey: QYPXIZNOOFOTRA-PBAOGOAWSA-N
• XLogP: 3.14
• TPSA: 76.90 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 4
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	536.63
LogP ≤ 5	3.14
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of [6-fluoro-1-[4-(morpholin-4-ylmethyl)phenyl]-5-oxo-4H-thiochromeno[3,4-d]pyrazol-3-yl]-[(1R,6S)-2-oxa-5-azabicyclo[4.2.0]octan-5-yl]methanone?

The IUPAC name of [6-fluoro-1-[4-(morpholin-4-ylmethyl)phenyl]-5-oxo-4H-thiochromeno[3,4-d]pyrazol-3-yl]-[(1R,6S)-2-oxa-5-azabicyclo[4.2.0]octan-5-yl]methanone (CID 166936254) is [6-fluoro-1-[4-(morpholin-4-ylmethyl)phenyl]-5-oxo-4H-thiochromeno[3,4-d]pyrazol-3-yl]-[(1R,6S)-2-oxa-5-azabicyclo[4.2.0]octan-5-yl]methanone.

What is the SMILES notation for [6-fluoro-1-[4-(morpholin-4-ylmethyl)phenyl]-5-oxo-4H-thiochromeno[3,4-d]pyrazol-3-yl]-[(1R,6S)-2-oxa-5-azabicyclo[4.2.0]octan-5-yl]methanone?

The canonical SMILES for [6-fluoro-1-[4-(morpholin-4-ylmethyl)phenyl]-5-oxo-4H-thiochromeno[3,4-d]pyrazol-3-yl]-[(1R,6S)-2-oxa-5-azabicyclo[4.2.0]octan-5-yl]methanone is O=C(c1nn(-c2ccc(CN3CCOCC3)cc2)c2c1CS(=O)c1c(F)cccc1-2)N1CCO[C@@H]2CC[C@@H]21.

What is the InChIKey of [6-fluoro-1-[4-(morpholin-4-ylmethyl)phenyl]-5-oxo-4H-thiochromeno[3,4-d]pyrazol-3-yl]-[(1R,6S)-2-oxa-5-azabicyclo[4.2.0]octan-5-yl]methanone?

The InChIKey is QYPXIZNOOFOTRA-PBAOGOAWSA-N. The full InChI is InChI=1S/C28H29FN4O4S/c29-22-3-1-2-20-26-21(17-38(35)27(20)22)25(28(34)32-12-15-37-24-9-8-23(24)32)30-33(26)19-6-4-18(5-7-19)16-31-10-13-36-14-11-31/h1-7,23-24H,8-17H2/t23-,24+,38?/m0/s1.

What are the key properties of [6-fluoro-1-[4-(morpholin-4-ylmethyl)phenyl]-5-oxo-4H-thiochromeno[3,4-d]pyrazol-3-yl]-[(1R,6S)-2-oxa-5-azabicyclo[4.2.0]octan-5-yl]methanone?

[6-fluoro-1-[4-(morpholin-4-ylmethyl)phenyl]-5-oxo-4H-thiochromeno[3,4-d]pyrazol-3-yl]-[(1R,6S)-2-oxa-5-azabicyclo[4.2.0]octan-5-yl]methanone has a molecular weight of 536.63 g/mol, XLogP of 3.14, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for [6-fluoro-1-[4-(morpholin-4-ylmethyl)phenyl]-5-oxo-4H-thiochromeno[3,4-d]pyrazol-3-yl]-[(1R,6S)-2-oxa-5-azabicyclo[4.2.0]octan-5-yl]methanone is sourced from PubChem (CID 166936254), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).