(3S)-3-[[[4-fluoro-1-(pyridin-2-ylmethyl)pyrazol-3-yl]-hydroxymethyl]amino]-5-methyl-2,3-dihydropyrido[3,2-b][1,4]oxazepin-4-one

C19H19FN6O3 — CID 155175342

About (3S)-3-[[[4-fluoro-1-(pyridin-2-ylmethyl)pyrazol-3-yl]-hydroxymethyl]amino]-5-methyl-2,3-dihydropyrido[3,2-b][1,4]oxazepin-4-one

(3S)-3-[[[4-fluoro-1-(pyridin-2-ylmethyl)pyrazol-3-yl]-hydroxymethyl]amino]-5-methyl-2,3-dihydropyrido[3,2-b][1,4]oxazepin-4-one (PubChem CID 155175342) has the molecular formula C19H19FN6O3 and a molecular weight of 398.40 g/mol. Its IUPAC name is (3S)-3-[[[4-fluoro-1-(pyridin-2-ylmethyl)pyrazol-3-yl]-hydroxymethyl]amino]-5-methyl-2,3-dihydropyrido[3,2-b][1,4]oxazepin-4-one.

Molecular Properties

• Compound Name: (3S)-3-[[[4-fluoro-1-(pyridin-2-ylmethyl)pyrazol-3-yl]-hydroxymethyl]amino]-5-methyl-2,3-dihydropyrido[3,2-b][1,4]oxazepin-4-one
• PubChem CID: 155175342
• Molecular Formula: C19H19FN6O3
• Molecular Weight: 398.40 g/mol
• Exact Mass: 398.15
• IUPAC Name: (3S)-3-[[[4-fluoro-1-(pyridin-2-ylmethyl)pyrazol-3-yl]-hydroxymethyl]amino]-5-methyl-2,3-dihydropyrido[3,2-b][1,4]oxazepin-4-one
• SMILES: CN1C(=O)[C@@H](NC(O)c2nn(Cc3ccccn3)cc2F)COc2cccnc21
• InChI: InChI=1S/C19H19FN6O3/c1-25-17-15(6-4-8-22-17)29-11-14(19(25)28)23-18(27)16-13(20)10-26(24-16)9-12-5-2-3-7-21-12/h2-8,10,14,18,23,27H,9,11H2,1H3/t14-,18?/m0/s1
• InChIKey: JAEALMOUHWORMI-PIVQAISJSA-N
• XLogP: 0.87
• TPSA: 105.40 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 5
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	398.40
LogP ≤ 5	0.87
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (3S)-3-[[[4-fluoro-1-(pyridin-2-ylmethyl)pyrazol-3-yl]-hydroxymethyl]amino]-5-methyl-2,3-dihydropyrido[3,2-b][1,4]oxazepin-4-one?

The IUPAC name of (3S)-3-[[[4-fluoro-1-(pyridin-2-ylmethyl)pyrazol-3-yl]-hydroxymethyl]amino]-5-methyl-2,3-dihydropyrido[3,2-b][1,4]oxazepin-4-one (CID 155175342) is (3S)-3-[[[4-fluoro-1-(pyridin-2-ylmethyl)pyrazol-3-yl]-hydroxymethyl]amino]-5-methyl-2,3-dihydropyrido[3,2-b][1,4]oxazepin-4-one.

What is the SMILES notation for (3S)-3-[[[4-fluoro-1-(pyridin-2-ylmethyl)pyrazol-3-yl]-hydroxymethyl]amino]-5-methyl-2,3-dihydropyrido[3,2-b][1,4]oxazepin-4-one?

The canonical SMILES for (3S)-3-[[[4-fluoro-1-(pyridin-2-ylmethyl)pyrazol-3-yl]-hydroxymethyl]amino]-5-methyl-2,3-dihydropyrido[3,2-b][1,4]oxazepin-4-one is CN1C(=O)[C@@H](NC(O)c2nn(Cc3ccccn3)cc2F)COc2cccnc21.

What is the InChIKey of (3S)-3-[[[4-fluoro-1-(pyridin-2-ylmethyl)pyrazol-3-yl]-hydroxymethyl]amino]-5-methyl-2,3-dihydropyrido[3,2-b][1,4]oxazepin-4-one?

The InChIKey is JAEALMOUHWORMI-PIVQAISJSA-N. The full InChI is InChI=1S/C19H19FN6O3/c1-25-17-15(6-4-8-22-17)29-11-14(19(25)28)23-18(27)16-13(20)10-26(24-16)9-12-5-2-3-7-21-12/h2-8,10,14,18,23,27H,9,11H2,1H3/t14-,18?/m0/s1.

What are the key properties of (3S)-3-[[[4-fluoro-1-(pyridin-2-ylmethyl)pyrazol-3-yl]-hydroxymethyl]amino]-5-methyl-2,3-dihydropyrido[3,2-b][1,4]oxazepin-4-one?

(3S)-3-[[[4-fluoro-1-(pyridin-2-ylmethyl)pyrazol-3-yl]-hydroxymethyl]amino]-5-methyl-2,3-dihydropyrido[3,2-b][1,4]oxazepin-4-one has a molecular weight of 398.40 g/mol, XLogP of 0.87, 5 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for (3S)-3-[[[4-fluoro-1-(pyridin-2-ylmethyl)pyrazol-3-yl]-hydroxymethyl]amino]-5-methyl-2,3-dihydropyrido[3,2-b][1,4]oxazepin-4-one is sourced from PubChem (CID 155175342), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).