4-[[(7-chloro-3-methylidene-4H-pyrido[3,2-b][1,4]oxazin-6-yl)methylamino]methyl]-1-[2-(3-fluoro-6-methoxy-1,5-naphthyridin-4-yl)ethyl]pyrrolidin-3-ol

C25H28ClFN6O3 — CID 143159636

About 4-[[(7-chloro-3-methylidene-4H-pyrido[3,2-b][1,4]oxazin-6-yl)methylamino]methyl]-1-[2-(3-fluoro-6-methoxy-1,5-naphthyridin-4-yl)ethyl]pyrrolidin-3-ol

4-[[(7-chloro-3-methylidene-4H-pyrido[3,2-b][1,4]oxazin-6-yl)methylamino]methyl]-1-[2-(3-fluoro-6-methoxy-1,5-naphthyridin-4-yl)ethyl]pyrrolidin-3-ol (PubChem CID 143159636) has the molecular formula C25H28ClFN6O3 and a molecular weight of 514.99 g/mol. Its IUPAC name is 4-[[(7-chloro-3-methylidene-4H-pyrido[3,2-b][1,4]oxazin-6-yl)methylamino]methyl]-1-[2-(3-fluoro-6-methoxy-1,5-naphthyridin-4-yl)ethyl]pyrrolidin-3-ol.

Molecular Properties

• Compound Name: 4-[[(7-chloro-3-methylidene-4H-pyrido[3,2-b][1,4]oxazin-6-yl)methylamino]methyl]-1-[2-(3-fluoro-6-methoxy-1,5-naphthyridin-4-yl)ethyl]pyrrolidin-3-ol
• PubChem CID: 143159636
• Molecular Formula: C25H28ClFN6O3
• Molecular Weight: 514.99 g/mol
• Exact Mass: 514.19
• IUPAC Name: 4-[[(7-chloro-3-methylidene-4H-pyrido[3,2-b][1,4]oxazin-6-yl)methylamino]methyl]-1-[2-(3-fluoro-6-methoxy-1,5-naphthyridin-4-yl)ethyl]pyrrolidin-3-ol
• SMILES: C=C1COc2cc(Cl)c(CNCC3CN(CCc4c(F)cnc5ccc(OC)nc45)CC3O)nc2N1
• InChI: InChI=1S/C25H28ClFN6O3/c1-14-13-36-22-7-17(26)20(31-25(22)30-14)10-28-8-15-11-33(12-21(15)34)6-5-16-18(27)9-29-19-3-4-23(35-2)32-24(16)19/h3-4,7,9,15,21,28,34H,1,5-6,8,10-13H2,2H3,(H,30,31)
• InChIKey: JXBCGJGDTIKQIK-UHFFFAOYSA-N
• XLogP: 2.77
• TPSA: 104.66 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 9
• Rotatable Bonds: 8
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	514.99
LogP ≤ 5	2.77
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of 4-[[(7-chloro-3-methylidene-4H-pyrido[3,2-b][1,4]oxazin-6-yl)methylamino]methyl]-1-[2-(3-fluoro-6-methoxy-1,5-naphthyridin-4-yl)ethyl]pyrrolidin-3-ol?

The IUPAC name of 4-[[(7-chloro-3-methylidene-4H-pyrido[3,2-b][1,4]oxazin-6-yl)methylamino]methyl]-1-[2-(3-fluoro-6-methoxy-1,5-naphthyridin-4-yl)ethyl]pyrrolidin-3-ol (CID 143159636) is 4-[[(7-chloro-3-methylidene-4H-pyrido[3,2-b][1,4]oxazin-6-yl)methylamino]methyl]-1-[2-(3-fluoro-6-methoxy-1,5-naphthyridin-4-yl)ethyl]pyrrolidin-3-ol.

What is the SMILES notation for 4-[[(7-chloro-3-methylidene-4H-pyrido[3,2-b][1,4]oxazin-6-yl)methylamino]methyl]-1-[2-(3-fluoro-6-methoxy-1,5-naphthyridin-4-yl)ethyl]pyrrolidin-3-ol?

The canonical SMILES for 4-[[(7-chloro-3-methylidene-4H-pyrido[3,2-b][1,4]oxazin-6-yl)methylamino]methyl]-1-[2-(3-fluoro-6-methoxy-1,5-naphthyridin-4-yl)ethyl]pyrrolidin-3-ol is C=C1COc2cc(Cl)c(CNCC3CN(CCc4c(F)cnc5ccc(OC)nc45)CC3O)nc2N1.

What is the InChIKey of 4-[[(7-chloro-3-methylidene-4H-pyrido[3,2-b][1,4]oxazin-6-yl)methylamino]methyl]-1-[2-(3-fluoro-6-methoxy-1,5-naphthyridin-4-yl)ethyl]pyrrolidin-3-ol?

The InChIKey is JXBCGJGDTIKQIK-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H28ClFN6O3/c1-14-13-36-22-7-17(26)20(31-25(22)30-14)10-28-8-15-11-33(12-21(15)34)6-5-16-18(27)9-29-19-3-4-23(35-2)32-24(16)19/h3-4,7,9,15,21,28,34H,1,5-6,8,10-13H2,2H3,(H,30,31).

What are the key properties of 4-[[(7-chloro-3-methylidene-4H-pyrido[3,2-b][1,4]oxazin-6-yl)methylamino]methyl]-1-[2-(3-fluoro-6-methoxy-1,5-naphthyridin-4-yl)ethyl]pyrrolidin-3-ol?

4-[[(7-chloro-3-methylidene-4H-pyrido[3,2-b][1,4]oxazin-6-yl)methylamino]methyl]-1-[2-(3-fluoro-6-methoxy-1,5-naphthyridin-4-yl)ethyl]pyrrolidin-3-ol has a molecular weight of 514.99 g/mol, XLogP of 2.77, 8 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[[(7-chloro-3-methylidene-4H-pyrido[3,2-b][1,4]oxazin-6-yl)methylamino]methyl]-1-[2-(3-fluoro-6-methoxy-1,5-naphthyridin-4-yl)ethyl]pyrrolidin-3-ol is sourced from PubChem (CID 143159636), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).