1-[5-fluoro-1-methyl-6-[(3R)-3-(4-oxo-3H-quinazolin-8-yl)-1-oxaspiro[4.5]decan-4-yl]indazol-3-yl]-1,3-diazinane-2,4-dione

C29H29FN6O4 — CID 171485531

About 1-[5-fluoro-1-methyl-6-[(3R)-3-(4-oxo-3H-quinazolin-8-yl)-1-oxaspiro[4.5]decan-4-yl]indazol-3-yl]-1,3-diazinane-2,4-dione

1-[5-fluoro-1-methyl-6-[(3R)-3-(4-oxo-3H-quinazolin-8-yl)-1-oxaspiro[4.5]decan-4-yl]indazol-3-yl]-1,3-diazinane-2,4-dione (PubChem CID 171485531) has the molecular formula C29H29FN6O4 and a molecular weight of 544.59 g/mol. Its IUPAC name is 1-[5-fluoro-1-methyl-6-[(3R)-3-(4-oxo-3H-quinazolin-8-yl)-1-oxaspiro[4.5]decan-4-yl]indazol-3-yl]-1,3-diazinane-2,4-dione.

Molecular Properties

• Compound Name: 1-[5-fluoro-1-methyl-6-[(3R)-3-(4-oxo-3H-quinazolin-8-yl)-1-oxaspiro[4.5]decan-4-yl]indazol-3-yl]-1,3-diazinane-2,4-dione
• PubChem CID: 171485531
• Molecular Formula: C29H29FN6O4
• Molecular Weight: 544.59 g/mol
• Exact Mass: 544.22
• IUPAC Name: 1-[5-fluoro-1-methyl-6-[(3R)-3-(4-oxo-3H-quinazolin-8-yl)-1-oxaspiro[4.5]decan-4-yl]indazol-3-yl]-1,3-diazinane-2,4-dione
• SMILES: Cn1nc(N2CCC(=O)NC2=O)c2cc(F)c(C3[C@H](c4cccc5c(=O)[nH]cnc45)COC34CCCCC4)cc21
• InChI: InChI=1S/C29H29FN6O4/c1-35-22-13-18(21(30)12-19(22)26(34-35)36-11-8-23(37)33-28(36)39)24-20(14-40-29(24)9-3-2-4-10-29)16-6-5-7-17-25(16)31-15-32-27(17)38/h5-7,12-13,15,20,24H,2-4,8-11,14H2,1H3,(H,31,32,38)(H,33,37,39)/t20-,24?/m0/s1
• InChIKey: RMFZXJSOAGAWGR-QHELBMECSA-N
• XLogP: 4.00
• TPSA: 122.21 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 3
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	544.59
LogP ≤ 5	4.00
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 1-[5-fluoro-1-methyl-6-[(3R)-3-(4-oxo-3H-quinazolin-8-yl)-1-oxaspiro[4.5]decan-4-yl]indazol-3-yl]-1,3-diazinane-2,4-dione?

The IUPAC name of 1-[5-fluoro-1-methyl-6-[(3R)-3-(4-oxo-3H-quinazolin-8-yl)-1-oxaspiro[4.5]decan-4-yl]indazol-3-yl]-1,3-diazinane-2,4-dione (CID 171485531) is 1-[5-fluoro-1-methyl-6-[(3R)-3-(4-oxo-3H-quinazolin-8-yl)-1-oxaspiro[4.5]decan-4-yl]indazol-3-yl]-1,3-diazinane-2,4-dione.

What is the SMILES notation for 1-[5-fluoro-1-methyl-6-[(3R)-3-(4-oxo-3H-quinazolin-8-yl)-1-oxaspiro[4.5]decan-4-yl]indazol-3-yl]-1,3-diazinane-2,4-dione?

The canonical SMILES for 1-[5-fluoro-1-methyl-6-[(3R)-3-(4-oxo-3H-quinazolin-8-yl)-1-oxaspiro[4.5]decan-4-yl]indazol-3-yl]-1,3-diazinane-2,4-dione is Cn1nc(N2CCC(=O)NC2=O)c2cc(F)c(C3[C@H](c4cccc5c(=O)[nH]cnc45)COC34CCCCC4)cc21.

What is the InChIKey of 1-[5-fluoro-1-methyl-6-[(3R)-3-(4-oxo-3H-quinazolin-8-yl)-1-oxaspiro[4.5]decan-4-yl]indazol-3-yl]-1,3-diazinane-2,4-dione?

The InChIKey is RMFZXJSOAGAWGR-QHELBMECSA-N. The full InChI is InChI=1S/C29H29FN6O4/c1-35-22-13-18(21(30)12-19(22)26(34-35)36-11-8-23(37)33-28(36)39)24-20(14-40-29(24)9-3-2-4-10-29)16-6-5-7-17-25(16)31-15-32-27(17)38/h5-7,12-13,15,20,24H,2-4,8-11,14H2,1H3,(H,31,32,38)(H,33,37,39)/t20-,24?/m0/s1.

What are the key properties of 1-[5-fluoro-1-methyl-6-[(3R)-3-(4-oxo-3H-quinazolin-8-yl)-1-oxaspiro[4.5]decan-4-yl]indazol-3-yl]-1,3-diazinane-2,4-dione?

1-[5-fluoro-1-methyl-6-[(3R)-3-(4-oxo-3H-quinazolin-8-yl)-1-oxaspiro[4.5]decan-4-yl]indazol-3-yl]-1,3-diazinane-2,4-dione has a molecular weight of 544.59 g/mol, XLogP of 4.00, 3 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[5-fluoro-1-methyl-6-[(3R)-3-(4-oxo-3H-quinazolin-8-yl)-1-oxaspiro[4.5]decan-4-yl]indazol-3-yl]-1,3-diazinane-2,4-dione is sourced from PubChem (CID 171485531), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).