8-[(7-fluoro-4-phenyl-2,3-dihydro-1,4-benzoxazin-2-yl)methyl]-1-phenyl-1,3,8-triazaspiro[4.5]decan-4-one

C28H29FN4O2 — CID 19748858

About 8-[(7-fluoro-4-phenyl-2,3-dihydro-1,4-benzoxazin-2-yl)methyl]-1-phenyl-1,3,8-triazaspiro[4.5]decan-4-one

8-[(7-fluoro-4-phenyl-2,3-dihydro-1,4-benzoxazin-2-yl)methyl]-1-phenyl-1,3,8-triazaspiro[4.5]decan-4-one (PubChem CID 19748858) has the molecular formula C28H29FN4O2 and a molecular weight of 472.56 g/mol. Its IUPAC name is 8-[(7-fluoro-4-phenyl-2,3-dihydro-1,4-benzoxazin-2-yl)methyl]-1-phenyl-1,3,8-triazaspiro[4.5]decan-4-one.

Molecular Properties

• Compound Name: 8-[(7-fluoro-4-phenyl-2,3-dihydro-1,4-benzoxazin-2-yl)methyl]-1-phenyl-1,3,8-triazaspiro[4.5]decan-4-one
• PubChem CID: 19748858
• Molecular Formula: C28H29FN4O2
• Molecular Weight: 472.56 g/mol
• Exact Mass: 472.23
• IUPAC Name: 8-[(7-fluoro-4-phenyl-2,3-dihydro-1,4-benzoxazin-2-yl)methyl]-1-phenyl-1,3,8-triazaspiro[4.5]decan-4-one
• SMILES: O=C1NCN(c2ccccc2)C12CCN(CC1CN(c3ccccc3)c3ccc(F)cc3O1)CC2
• InChI: InChI=1S/C28H29FN4O2/c29-21-11-12-25-26(17-21)35-24(19-32(25)22-7-3-1-4-8-22)18-31-15-13-28(14-16-31)27(34)30-20-33(28)23-9-5-2-6-10-23/h1-12,17,24H,13-16,18-20H2,(H,30,34)
• InChIKey: GOQJQLQUDGQOBO-UHFFFAOYSA-N
• XLogP: 4.15
• TPSA: 48.05 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 4
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	472.56
LogP ≤ 5	4.15
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of 8-[(7-fluoro-4-phenyl-2,3-dihydro-1,4-benzoxazin-2-yl)methyl]-1-phenyl-1,3,8-triazaspiro[4.5]decan-4-one?

The IUPAC name of 8-[(7-fluoro-4-phenyl-2,3-dihydro-1,4-benzoxazin-2-yl)methyl]-1-phenyl-1,3,8-triazaspiro[4.5]decan-4-one (CID 19748858) is 8-[(7-fluoro-4-phenyl-2,3-dihydro-1,4-benzoxazin-2-yl)methyl]-1-phenyl-1,3,8-triazaspiro[4.5]decan-4-one.

What is the SMILES notation for 8-[(7-fluoro-4-phenyl-2,3-dihydro-1,4-benzoxazin-2-yl)methyl]-1-phenyl-1,3,8-triazaspiro[4.5]decan-4-one?

The canonical SMILES for 8-[(7-fluoro-4-phenyl-2,3-dihydro-1,4-benzoxazin-2-yl)methyl]-1-phenyl-1,3,8-triazaspiro[4.5]decan-4-one is O=C1NCN(c2ccccc2)C12CCN(CC1CN(c3ccccc3)c3ccc(F)cc3O1)CC2.

What is the InChIKey of 8-[(7-fluoro-4-phenyl-2,3-dihydro-1,4-benzoxazin-2-yl)methyl]-1-phenyl-1,3,8-triazaspiro[4.5]decan-4-one?

The InChIKey is GOQJQLQUDGQOBO-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H29FN4O2/c29-21-11-12-25-26(17-21)35-24(19-32(25)22-7-3-1-4-8-22)18-31-15-13-28(14-16-31)27(34)30-20-33(28)23-9-5-2-6-10-23/h1-12,17,24H,13-16,18-20H2,(H,30,34).

What are the key properties of 8-[(7-fluoro-4-phenyl-2,3-dihydro-1,4-benzoxazin-2-yl)methyl]-1-phenyl-1,3,8-triazaspiro[4.5]decan-4-one?

8-[(7-fluoro-4-phenyl-2,3-dihydro-1,4-benzoxazin-2-yl)methyl]-1-phenyl-1,3,8-triazaspiro[4.5]decan-4-one has a molecular weight of 472.56 g/mol, XLogP of 4.15, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 8-[(7-fluoro-4-phenyl-2,3-dihydro-1,4-benzoxazin-2-yl)methyl]-1-phenyl-1,3,8-triazaspiro[4.5]decan-4-one is sourced from PubChem (CID 19748858), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).