tert-butyl N-[4-[[5-[6-(5-chloro-2-fluorophenyl)-3,4-dihydro-2H-pyrido[3,2-b][1,4]oxazin-8-yl]-3-pyridinyl]amino]-4-oxobutyl]-N-methylcarbamate

C28H31ClFN5O4 — CID 164546145

About tert-butyl N-[4-[[5-[6-(5-chloro-2-fluorophenyl)-3,4-dihydro-2H-pyrido[3,2-b][1,4]oxazin-8-yl]-3-pyridinyl]amino]-4-oxobutyl]-N-methylcarbamate

tert-butyl N-[4-[[5-[6-(5-chloro-2-fluorophenyl)-3,4-dihydro-2H-pyrido[3,2-b][1,4]oxazin-8-yl]-3-pyridinyl]amino]-4-oxobutyl]-N-methylcarbamate (PubChem CID 164546145) has the molecular formula C28H31ClFN5O4 and a molecular weight of 556.04 g/mol. Its IUPAC name is tert-butyl N-[4-[[5-[6-(5-chloro-2-fluorophenyl)-3,4-dihydro-2H-pyrido[3,2-b][1,4]oxazin-8-yl]-3-pyridinyl]amino]-4-oxobutyl]-N-methylcarbamate.

Molecular Properties

• Compound Name: tert-butyl N-[4-[[5-[6-(5-chloro-2-fluorophenyl)-3,4-dihydro-2H-pyrido[3,2-b][1,4]oxazin-8-yl]-3-pyridinyl]amino]-4-oxobutyl]-N-methylcarbamate
• PubChem CID: 164546145
• Molecular Formula: C28H31ClFN5O4
• Molecular Weight: 556.04 g/mol
• Exact Mass: 555.20
• IUPAC Name: tert-butyl N-[4-[[5-[6-(5-chloro-2-fluorophenyl)-3,4-dihydro-2H-pyrido[3,2-b][1,4]oxazin-8-yl]-3-pyridinyl]amino]-4-oxobutyl]-N-methylcarbamate
• SMILES: CN(CCCC(=O)Nc1cncc(-c2cc(-c3cc(Cl)ccc3F)nc3c2OCCN3)c1)C(=O)OC(C)(C)C
• InChI: InChI=1S/C28H31ClFN5O4/c1-28(2,3)39-27(37)35(4)10-5-6-24(36)33-19-12-17(15-31-16-19)20-14-23(21-13-18(29)7-8-22(21)30)34-26-25(20)38-11-9-32-26/h7-8,12-16H,5-6,9-11H2,1-4H3,(H,32,34)(H,33,36)
• InChIKey: TYXNQRCZUPKZTJ-UHFFFAOYSA-N
• XLogP: 5.99
• TPSA: 105.68 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	556.04
LogP ≤ 5	5.99
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[4-[[5-[6-(5-chloro-2-fluorophenyl)-3,4-dihydro-2H-pyrido[3,2-b][1,4]oxazin-8-yl]-3-pyridinyl]amino]-4-oxobutyl]-N-methylcarbamate?

The IUPAC name of tert-butyl N-[4-[[5-[6-(5-chloro-2-fluorophenyl)-3,4-dihydro-2H-pyrido[3,2-b][1,4]oxazin-8-yl]-3-pyridinyl]amino]-4-oxobutyl]-N-methylcarbamate (CID 164546145) is tert-butyl N-[4-[[5-[6-(5-chloro-2-fluorophenyl)-3,4-dihydro-2H-pyrido[3,2-b][1,4]oxazin-8-yl]-3-pyridinyl]amino]-4-oxobutyl]-N-methylcarbamate.

What is the SMILES notation for tert-butyl N-[4-[[5-[6-(5-chloro-2-fluorophenyl)-3,4-dihydro-2H-pyrido[3,2-b][1,4]oxazin-8-yl]-3-pyridinyl]amino]-4-oxobutyl]-N-methylcarbamate?

The canonical SMILES for tert-butyl N-[4-[[5-[6-(5-chloro-2-fluorophenyl)-3,4-dihydro-2H-pyrido[3,2-b][1,4]oxazin-8-yl]-3-pyridinyl]amino]-4-oxobutyl]-N-methylcarbamate is CN(CCCC(=O)Nc1cncc(-c2cc(-c3cc(Cl)ccc3F)nc3c2OCCN3)c1)C(=O)OC(C)(C)C.

What is the InChIKey of tert-butyl N-[4-[[5-[6-(5-chloro-2-fluorophenyl)-3,4-dihydro-2H-pyrido[3,2-b][1,4]oxazin-8-yl]-3-pyridinyl]amino]-4-oxobutyl]-N-methylcarbamate?

The InChIKey is TYXNQRCZUPKZTJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H31ClFN5O4/c1-28(2,3)39-27(37)35(4)10-5-6-24(36)33-19-12-17(15-31-16-19)20-14-23(21-13-18(29)7-8-22(21)30)34-26-25(20)38-11-9-32-26/h7-8,12-16H,5-6,9-11H2,1-4H3,(H,32,34)(H,33,36).

What are the key properties of tert-butyl N-[4-[[5-[6-(5-chloro-2-fluorophenyl)-3,4-dihydro-2H-pyrido[3,2-b][1,4]oxazin-8-yl]-3-pyridinyl]amino]-4-oxobutyl]-N-methylcarbamate?

tert-butyl N-[4-[[5-[6-(5-chloro-2-fluorophenyl)-3,4-dihydro-2H-pyrido[3,2-b][1,4]oxazin-8-yl]-3-pyridinyl]amino]-4-oxobutyl]-N-methylcarbamate has a molecular weight of 556.04 g/mol, XLogP of 5.99, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl N-[4-[[5-[6-(5-chloro-2-fluorophenyl)-3,4-dihydro-2H-pyrido[3,2-b][1,4]oxazin-8-yl]-3-pyridinyl]amino]-4-oxobutyl]-N-methylcarbamate is sourced from PubChem (CID 164546145), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).