1-[5-fluoro-6-[(4S)-4-hydroxy-3,3-dimethyl-1-[[4-(1,2,4-oxadiazol-3-yl)phenyl]methyl]piperidin-4-yl]quinolin-3-yl]-1,3-diazinane-2,4-dione

C29H29FN6O4 — CID 177016097

About 1-[5-fluoro-6-[(4S)-4-hydroxy-3,3-dimethyl-1-[[4-(1,2,4-oxadiazol-3-yl)phenyl]methyl]piperidin-4-yl]quinolin-3-yl]-1,3-diazinane-2,4-dione

1-[5-fluoro-6-[(4S)-4-hydroxy-3,3-dimethyl-1-[[4-(1,2,4-oxadiazol-3-yl)phenyl]methyl]piperidin-4-yl]quinolin-3-yl]-1,3-diazinane-2,4-dione (PubChem CID 177016097) has the molecular formula C29H29FN6O4 and a molecular weight of 544.59 g/mol. Its IUPAC name is 1-[5-fluoro-6-[(4S)-4-hydroxy-3,3-dimethyl-1-[[4-(1,2,4-oxadiazol-3-yl)phenyl]methyl]piperidin-4-yl]quinolin-3-yl]-1,3-diazinane-2,4-dione.

Molecular Properties

• Compound Name: 1-[5-fluoro-6-[(4S)-4-hydroxy-3,3-dimethyl-1-[[4-(1,2,4-oxadiazol-3-yl)phenyl]methyl]piperidin-4-yl]quinolin-3-yl]-1,3-diazinane-2,4-dione
• PubChem CID: 177016097
• Molecular Formula: C29H29FN6O4
• Molecular Weight: 544.59 g/mol
• Exact Mass: 544.22
• IUPAC Name: 1-[5-fluoro-6-[(4S)-4-hydroxy-3,3-dimethyl-1-[[4-(1,2,4-oxadiazol-3-yl)phenyl]methyl]piperidin-4-yl]quinolin-3-yl]-1,3-diazinane-2,4-dione
• SMILES: CC1(C)CN(Cc2ccc(-c3ncon3)cc2)CC[C@@]1(O)c1ccc2ncc(N3CCC(=O)NC3=O)cc2c1F
• InChI: InChI=1S/C29H29FN6O4/c1-28(2)16-35(15-18-3-5-19(6-4-18)26-32-17-40-34-26)12-10-29(28,39)22-7-8-23-21(25(22)30)13-20(14-31-23)36-11-9-24(37)33-27(36)38/h3-8,13-14,17,39H,9-12,15-16H2,1-2H3,(H,33,37,38)/t29-/m1/s1
• InChIKey: XYWDRMUBAUVMGU-GDLZYMKVSA-N
• XLogP: 3.99
• TPSA: 124.69 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 5
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	544.59
LogP ≤ 5	3.99
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 1-[5-fluoro-6-[(4S)-4-hydroxy-3,3-dimethyl-1-[[4-(1,2,4-oxadiazol-3-yl)phenyl]methyl]piperidin-4-yl]quinolin-3-yl]-1,3-diazinane-2,4-dione?

The IUPAC name of 1-[5-fluoro-6-[(4S)-4-hydroxy-3,3-dimethyl-1-[[4-(1,2,4-oxadiazol-3-yl)phenyl]methyl]piperidin-4-yl]quinolin-3-yl]-1,3-diazinane-2,4-dione (CID 177016097) is 1-[5-fluoro-6-[(4S)-4-hydroxy-3,3-dimethyl-1-[[4-(1,2,4-oxadiazol-3-yl)phenyl]methyl]piperidin-4-yl]quinolin-3-yl]-1,3-diazinane-2,4-dione.

What is the SMILES notation for 1-[5-fluoro-6-[(4S)-4-hydroxy-3,3-dimethyl-1-[[4-(1,2,4-oxadiazol-3-yl)phenyl]methyl]piperidin-4-yl]quinolin-3-yl]-1,3-diazinane-2,4-dione?

The canonical SMILES for 1-[5-fluoro-6-[(4S)-4-hydroxy-3,3-dimethyl-1-[[4-(1,2,4-oxadiazol-3-yl)phenyl]methyl]piperidin-4-yl]quinolin-3-yl]-1,3-diazinane-2,4-dione is CC1(C)CN(Cc2ccc(-c3ncon3)cc2)CC[C@@]1(O)c1ccc2ncc(N3CCC(=O)NC3=O)cc2c1F.

What is the InChIKey of 1-[5-fluoro-6-[(4S)-4-hydroxy-3,3-dimethyl-1-[[4-(1,2,4-oxadiazol-3-yl)phenyl]methyl]piperidin-4-yl]quinolin-3-yl]-1,3-diazinane-2,4-dione?

The InChIKey is XYWDRMUBAUVMGU-GDLZYMKVSA-N. The full InChI is InChI=1S/C29H29FN6O4/c1-28(2)16-35(15-18-3-5-19(6-4-18)26-32-17-40-34-26)12-10-29(28,39)22-7-8-23-21(25(22)30)13-20(14-31-23)36-11-9-24(37)33-27(36)38/h3-8,13-14,17,39H,9-12,15-16H2,1-2H3,(H,33,37,38)/t29-/m1/s1.

What are the key properties of 1-[5-fluoro-6-[(4S)-4-hydroxy-3,3-dimethyl-1-[[4-(1,2,4-oxadiazol-3-yl)phenyl]methyl]piperidin-4-yl]quinolin-3-yl]-1,3-diazinane-2,4-dione?

1-[5-fluoro-6-[(4S)-4-hydroxy-3,3-dimethyl-1-[[4-(1,2,4-oxadiazol-3-yl)phenyl]methyl]piperidin-4-yl]quinolin-3-yl]-1,3-diazinane-2,4-dione has a molecular weight of 544.59 g/mol, XLogP of 3.99, 5 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[5-fluoro-6-[(4S)-4-hydroxy-3,3-dimethyl-1-[[4-(1,2,4-oxadiazol-3-yl)phenyl]methyl]piperidin-4-yl]quinolin-3-yl]-1,3-diazinane-2,4-dione is sourced from PubChem (CID 177016097), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).