N-[5-(1,4-diazepan-1-yl)-2-pyridinyl]-4-(8-fluoro-4-propan-2-yl-2,3-dihydro-1,4-benzoxazin-6-yl)-1,3-oxazol-2-amine

C24H29FN6O2 — CID 166120362

About N-[5-(1,4-diazepan-1-yl)-2-pyridinyl]-4-(8-fluoro-4-propan-2-yl-2,3-dihydro-1,4-benzoxazin-6-yl)-1,3-oxazol-2-amine

N-[5-(1,4-diazepan-1-yl)-2-pyridinyl]-4-(8-fluoro-4-propan-2-yl-2,3-dihydro-1,4-benzoxazin-6-yl)-1,3-oxazol-2-amine (PubChem CID 166120362) has the molecular formula C24H29FN6O2 and a molecular weight of 452.53 g/mol. Its IUPAC name is N-[5-(1,4-diazepan-1-yl)-2-pyridinyl]-4-(8-fluoro-4-propan-2-yl-2,3-dihydro-1,4-benzoxazin-6-yl)-1,3-oxazol-2-amine.

Molecular Properties

• Compound Name: N-[5-(1,4-diazepan-1-yl)-2-pyridinyl]-4-(8-fluoro-4-propan-2-yl-2,3-dihydro-1,4-benzoxazin-6-yl)-1,3-oxazol-2-amine
• PubChem CID: 166120362
• Molecular Formula: C24H29FN6O2
• Molecular Weight: 452.53 g/mol
• Exact Mass: 452.23
• IUPAC Name: N-[5-(1,4-diazepan-1-yl)-2-pyridinyl]-4-(8-fluoro-4-propan-2-yl-2,3-dihydro-1,4-benzoxazin-6-yl)-1,3-oxazol-2-amine
• SMILES: CC(C)N1CCOc2c(F)cc(-c3coc(Nc4ccc(N5CCCNCC5)cn4)n3)cc21
• InChI: InChI=1S/C24H29FN6O2/c1-16(2)31-10-11-32-23-19(25)12-17(13-21(23)31)20-15-33-24(28-20)29-22-5-4-18(14-27-22)30-8-3-6-26-7-9-30/h4-5,12-16,26H,3,6-11H2,1-2H3,(H,27,28,29)
• InChIKey: DGOUQMGNAMYTQR-UHFFFAOYSA-N
• XLogP: 4.03
• TPSA: 78.69 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 5
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	452.53
LogP ≤ 5	4.03
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of N-[5-(1,4-diazepan-1-yl)-2-pyridinyl]-4-(8-fluoro-4-propan-2-yl-2,3-dihydro-1,4-benzoxazin-6-yl)-1,3-oxazol-2-amine?

The IUPAC name of N-[5-(1,4-diazepan-1-yl)-2-pyridinyl]-4-(8-fluoro-4-propan-2-yl-2,3-dihydro-1,4-benzoxazin-6-yl)-1,3-oxazol-2-amine (CID 166120362) is N-[5-(1,4-diazepan-1-yl)-2-pyridinyl]-4-(8-fluoro-4-propan-2-yl-2,3-dihydro-1,4-benzoxazin-6-yl)-1,3-oxazol-2-amine.

What is the SMILES notation for N-[5-(1,4-diazepan-1-yl)-2-pyridinyl]-4-(8-fluoro-4-propan-2-yl-2,3-dihydro-1,4-benzoxazin-6-yl)-1,3-oxazol-2-amine?

The canonical SMILES for N-[5-(1,4-diazepan-1-yl)-2-pyridinyl]-4-(8-fluoro-4-propan-2-yl-2,3-dihydro-1,4-benzoxazin-6-yl)-1,3-oxazol-2-amine is CC(C)N1CCOc2c(F)cc(-c3coc(Nc4ccc(N5CCCNCC5)cn4)n3)cc21.

What is the InChIKey of N-[5-(1,4-diazepan-1-yl)-2-pyridinyl]-4-(8-fluoro-4-propan-2-yl-2,3-dihydro-1,4-benzoxazin-6-yl)-1,3-oxazol-2-amine?

The InChIKey is DGOUQMGNAMYTQR-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H29FN6O2/c1-16(2)31-10-11-32-23-19(25)12-17(13-21(23)31)20-15-33-24(28-20)29-22-5-4-18(14-27-22)30-8-3-6-26-7-9-30/h4-5,12-16,26H,3,6-11H2,1-2H3,(H,27,28,29).

What are the key properties of N-[5-(1,4-diazepan-1-yl)-2-pyridinyl]-4-(8-fluoro-4-propan-2-yl-2,3-dihydro-1,4-benzoxazin-6-yl)-1,3-oxazol-2-amine?

N-[5-(1,4-diazepan-1-yl)-2-pyridinyl]-4-(8-fluoro-4-propan-2-yl-2,3-dihydro-1,4-benzoxazin-6-yl)-1,3-oxazol-2-amine has a molecular weight of 452.53 g/mol, XLogP of 4.03, 5 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for N-[5-(1,4-diazepan-1-yl)-2-pyridinyl]-4-(8-fluoro-4-propan-2-yl-2,3-dihydro-1,4-benzoxazin-6-yl)-1,3-oxazol-2-amine is sourced from PubChem (CID 166120362), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).