1-[(3S)-3-[[4-[6-amino-5-(trifluoromethyl)-3-pyridinyl]-2,3-dihydro-1,4-benzoxazin-6-yl]oxy]pyrrolidin-1-yl]propan-1-one

C21H23F3N4O3 — CID 71617588

About 1-[(3S)-3-[[4-[6-amino-5-(trifluoromethyl)-3-pyridinyl]-2,3-dihydro-1,4-benzoxazin-6-yl]oxy]pyrrolidin-1-yl]propan-1-one

1-[(3S)-3-[[4-[6-amino-5-(trifluoromethyl)-3-pyridinyl]-2,3-dihydro-1,4-benzoxazin-6-yl]oxy]pyrrolidin-1-yl]propan-1-one (PubChem CID 71617588) has the molecular formula C21H23F3N4O3 and a molecular weight of 436.43 g/mol. Its IUPAC name is 1-[(3S)-3-[[4-[6-amino-5-(trifluoromethyl)-3-pyridinyl]-2,3-dihydro-1,4-benzoxazin-6-yl]oxy]pyrrolidin-1-yl]propan-1-one.

Molecular Properties

• Compound Name: 1-[(3S)-3-[[4-[6-amino-5-(trifluoromethyl)-3-pyridinyl]-2,3-dihydro-1,4-benzoxazin-6-yl]oxy]pyrrolidin-1-yl]propan-1-one
• PubChem CID: 71617588
• Molecular Formula: C21H23F3N4O3
• Molecular Weight: 436.43 g/mol
• Exact Mass: 436.17
• IUPAC Name: 1-[(3S)-3-[[4-[6-amino-5-(trifluoromethyl)-3-pyridinyl]-2,3-dihydro-1,4-benzoxazin-6-yl]oxy]pyrrolidin-1-yl]propan-1-one
• SMILES: CCC(=O)N1CC[C@H](Oc2ccc3c(c2)N(c2cnc(N)c(C(F)(F)F)c2)CCO3)C1
• InChI: InChI=1S/C21H23F3N4O3/c1-2-19(29)27-6-5-15(12-27)31-14-3-4-18-17(10-14)28(7-8-30-18)13-9-16(21(22,23)24)20(25)26-11-13/h3-4,9-11,15H,2,5-8,12H2,1H3,(H2,25,26)/t15-/m0/s1
• InChIKey: JDIZRKNIGLLVNM-HNNXBMFYSA-N
• XLogP: 3.60
• TPSA: 80.92 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 4
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	436.43
LogP ≤ 5	3.60
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 1-[(3S)-3-[[4-[6-amino-5-(trifluoromethyl)-3-pyridinyl]-2,3-dihydro-1,4-benzoxazin-6-yl]oxy]pyrrolidin-1-yl]propan-1-one?

The IUPAC name of 1-[(3S)-3-[[4-[6-amino-5-(trifluoromethyl)-3-pyridinyl]-2,3-dihydro-1,4-benzoxazin-6-yl]oxy]pyrrolidin-1-yl]propan-1-one (CID 71617588) is 1-[(3S)-3-[[4-[6-amino-5-(trifluoromethyl)-3-pyridinyl]-2,3-dihydro-1,4-benzoxazin-6-yl]oxy]pyrrolidin-1-yl]propan-1-one.

What is the SMILES notation for 1-[(3S)-3-[[4-[6-amino-5-(trifluoromethyl)-3-pyridinyl]-2,3-dihydro-1,4-benzoxazin-6-yl]oxy]pyrrolidin-1-yl]propan-1-one?

The canonical SMILES for 1-[(3S)-3-[[4-[6-amino-5-(trifluoromethyl)-3-pyridinyl]-2,3-dihydro-1,4-benzoxazin-6-yl]oxy]pyrrolidin-1-yl]propan-1-one is CCC(=O)N1CC[C@H](Oc2ccc3c(c2)N(c2cnc(N)c(C(F)(F)F)c2)CCO3)C1.

What is the InChIKey of 1-[(3S)-3-[[4-[6-amino-5-(trifluoromethyl)-3-pyridinyl]-2,3-dihydro-1,4-benzoxazin-6-yl]oxy]pyrrolidin-1-yl]propan-1-one?

The InChIKey is JDIZRKNIGLLVNM-HNNXBMFYSA-N. The full InChI is InChI=1S/C21H23F3N4O3/c1-2-19(29)27-6-5-15(12-27)31-14-3-4-18-17(10-14)28(7-8-30-18)13-9-16(21(22,23)24)20(25)26-11-13/h3-4,9-11,15H,2,5-8,12H2,1H3,(H2,25,26)/t15-/m0/s1.

What are the key properties of 1-[(3S)-3-[[4-[6-amino-5-(trifluoromethyl)-3-pyridinyl]-2,3-dihydro-1,4-benzoxazin-6-yl]oxy]pyrrolidin-1-yl]propan-1-one?

1-[(3S)-3-[[4-[6-amino-5-(trifluoromethyl)-3-pyridinyl]-2,3-dihydro-1,4-benzoxazin-6-yl]oxy]pyrrolidin-1-yl]propan-1-one has a molecular weight of 436.43 g/mol, XLogP of 3.60, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[(3S)-3-[[4-[6-amino-5-(trifluoromethyl)-3-pyridinyl]-2,3-dihydro-1,4-benzoxazin-6-yl]oxy]pyrrolidin-1-yl]propan-1-one is sourced from PubChem (CID 71617588), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).