3-[4-[3-[[4-[7-(5-chloro-2-fluorophenyl)-2,3-dihydropyrido[3,4-b][1,4]oxazin-1-yl]-2-pyridinyl]amino]-3-oxopropyl]piperazin-1-yl]propanamide

C28H31ClFN7O3 — CID 162441358

About 3-[4-[3-[[4-[7-(5-chloro-2-fluorophenyl)-2,3-dihydropyrido[3,4-b][1,4]oxazin-1-yl]-2-pyridinyl]amino]-3-oxopropyl]piperazin-1-yl]propanamide

3-[4-[3-[[4-[7-(5-chloro-2-fluorophenyl)-2,3-dihydropyrido[3,4-b][1,4]oxazin-1-yl]-2-pyridinyl]amino]-3-oxopropyl]piperazin-1-yl]propanamide (PubChem CID 162441358) has the molecular formula C28H31ClFN7O3 and a molecular weight of 568.05 g/mol. Its IUPAC name is 3-[4-[3-[[4-[7-(5-chloro-2-fluorophenyl)-2,3-dihydropyrido[3,4-b][1,4]oxazin-1-yl]-2-pyridinyl]amino]-3-oxopropyl]piperazin-1-yl]propanamide.

Molecular Properties

• Compound Name: 3-[4-[3-[[4-[7-(5-chloro-2-fluorophenyl)-2,3-dihydropyrido[3,4-b][1,4]oxazin-1-yl]-2-pyridinyl]amino]-3-oxopropyl]piperazin-1-yl]propanamide
• PubChem CID: 162441358
• Molecular Formula: C28H31ClFN7O3
• Molecular Weight: 568.05 g/mol
• Exact Mass: 567.22
• IUPAC Name: 3-[4-[3-[[4-[7-(5-chloro-2-fluorophenyl)-2,3-dihydropyrido[3,4-b][1,4]oxazin-1-yl]-2-pyridinyl]amino]-3-oxopropyl]piperazin-1-yl]propanamide
• SMILES: NC(=O)CCN1CCN(CCC(=O)Nc2cc(N3CCOc4cnc(-c5cc(Cl)ccc5F)cc43)ccn2)CC1
• InChI: InChI=1S/C28H31ClFN7O3/c29-19-1-2-22(30)21(15-19)23-17-24-25(18-33-23)40-14-13-37(24)20-3-6-32-27(16-20)34-28(39)5-8-36-11-9-35(10-12-36)7-4-26(31)38/h1-3,6,15-18H,4-5,7-14H2,(H2,31,38)(H,32,34,39)
• InChIKey: BIEIJJIORQLMLW-UHFFFAOYSA-N
• XLogP: 3.29
• TPSA: 116.92 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 9
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	568.05
LogP ≤ 5	3.29
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 3-[4-[3-[[4-[7-(5-chloro-2-fluorophenyl)-2,3-dihydropyrido[3,4-b][1,4]oxazin-1-yl]-2-pyridinyl]amino]-3-oxopropyl]piperazin-1-yl]propanamide?

The IUPAC name of 3-[4-[3-[[4-[7-(5-chloro-2-fluorophenyl)-2,3-dihydropyrido[3,4-b][1,4]oxazin-1-yl]-2-pyridinyl]amino]-3-oxopropyl]piperazin-1-yl]propanamide (CID 162441358) is 3-[4-[3-[[4-[7-(5-chloro-2-fluorophenyl)-2,3-dihydropyrido[3,4-b][1,4]oxazin-1-yl]-2-pyridinyl]amino]-3-oxopropyl]piperazin-1-yl]propanamide.

What is the SMILES notation for 3-[4-[3-[[4-[7-(5-chloro-2-fluorophenyl)-2,3-dihydropyrido[3,4-b][1,4]oxazin-1-yl]-2-pyridinyl]amino]-3-oxopropyl]piperazin-1-yl]propanamide?

The canonical SMILES for 3-[4-[3-[[4-[7-(5-chloro-2-fluorophenyl)-2,3-dihydropyrido[3,4-b][1,4]oxazin-1-yl]-2-pyridinyl]amino]-3-oxopropyl]piperazin-1-yl]propanamide is NC(=O)CCN1CCN(CCC(=O)Nc2cc(N3CCOc4cnc(-c5cc(Cl)ccc5F)cc43)ccn2)CC1.

What is the InChIKey of 3-[4-[3-[[4-[7-(5-chloro-2-fluorophenyl)-2,3-dihydropyrido[3,4-b][1,4]oxazin-1-yl]-2-pyridinyl]amino]-3-oxopropyl]piperazin-1-yl]propanamide?

The InChIKey is BIEIJJIORQLMLW-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H31ClFN7O3/c29-19-1-2-22(30)21(15-19)23-17-24-25(18-33-23)40-14-13-37(24)20-3-6-32-27(16-20)34-28(39)5-8-36-11-9-35(10-12-36)7-4-26(31)38/h1-3,6,15-18H,4-5,7-14H2,(H2,31,38)(H,32,34,39).

What are the key properties of 3-[4-[3-[[4-[7-(5-chloro-2-fluorophenyl)-2,3-dihydropyrido[3,4-b][1,4]oxazin-1-yl]-2-pyridinyl]amino]-3-oxopropyl]piperazin-1-yl]propanamide?

3-[4-[3-[[4-[7-(5-chloro-2-fluorophenyl)-2,3-dihydropyrido[3,4-b][1,4]oxazin-1-yl]-2-pyridinyl]amino]-3-oxopropyl]piperazin-1-yl]propanamide has a molecular weight of 568.05 g/mol, XLogP of 3.29, 9 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[4-[3-[[4-[7-(5-chloro-2-fluorophenyl)-2,3-dihydropyrido[3,4-b][1,4]oxazin-1-yl]-2-pyridinyl]amino]-3-oxopropyl]piperazin-1-yl]propanamide is sourced from PubChem (CID 162441358), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).