tert-butyl 6-(5-chloro-2-fluorophenyl)-8-[[3-[(1-methylpiperidin-4-yl)carbamoyl]-4-pyridinyl]amino]-2,3-dihydropyrido[3,2-b][1,4]oxazine-4-carboxylate

C30H34ClFN6O4 — CID 162441503

About tert-butyl 6-(5-chloro-2-fluorophenyl)-8-[[3-[(1-methylpiperidin-4-yl)carbamoyl]-4-pyridinyl]amino]-2,3-dihydropyrido[3,2-b][1,4]oxazine-4-carboxylate

tert-butyl 6-(5-chloro-2-fluorophenyl)-8-[[3-[(1-methylpiperidin-4-yl)carbamoyl]-4-pyridinyl]amino]-2,3-dihydropyrido[3,2-b][1,4]oxazine-4-carboxylate (PubChem CID 162441503) has the molecular formula C30H34ClFN6O4 and a molecular weight of 597.09 g/mol. Its IUPAC name is tert-butyl 6-(5-chloro-2-fluorophenyl)-8-[[3-[(1-methylpiperidin-4-yl)carbamoyl]-4-pyridinyl]amino]-2,3-dihydropyrido[3,2-b][1,4]oxazine-4-carboxylate.

Molecular Properties

• Compound Name: tert-butyl 6-(5-chloro-2-fluorophenyl)-8-[[3-[(1-methylpiperidin-4-yl)carbamoyl]-4-pyridinyl]amino]-2,3-dihydropyrido[3,2-b][1,4]oxazine-4-carboxylate
• PubChem CID: 162441503
• Molecular Formula: C30H34ClFN6O4
• Molecular Weight: 597.09 g/mol
• Exact Mass: 596.23
• IUPAC Name: tert-butyl 6-(5-chloro-2-fluorophenyl)-8-[[3-[(1-methylpiperidin-4-yl)carbamoyl]-4-pyridinyl]amino]-2,3-dihydropyrido[3,2-b][1,4]oxazine-4-carboxylate
• SMILES: CN1CCC(NC(=O)c2cnccc2Nc2cc(-c3cc(Cl)ccc3F)nc3c2OCCN3C(=O)OC(C)(C)C)CC1
• InChI: InChI=1S/C30H34ClFN6O4/c1-30(2,3)42-29(40)38-13-14-41-26-25(16-24(36-27(26)38)20-15-18(31)5-6-22(20)32)35-23-7-10-33-17-21(23)28(39)34-19-8-11-37(4)12-9-19/h5-7,10,15-17,19H,8-9,11-14H2,1-4H3,(H,34,39)(H,33,35,36)
• InChIKey: KWHFPMFIQOQAAQ-UHFFFAOYSA-N
• XLogP: 5.64
• TPSA: 108.92 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 5
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	597.09
LogP ≤ 5	5.64
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of tert-butyl 6-(5-chloro-2-fluorophenyl)-8-[[3-[(1-methylpiperidin-4-yl)carbamoyl]-4-pyridinyl]amino]-2,3-dihydropyrido[3,2-b][1,4]oxazine-4-carboxylate?

The IUPAC name of tert-butyl 6-(5-chloro-2-fluorophenyl)-8-[[3-[(1-methylpiperidin-4-yl)carbamoyl]-4-pyridinyl]amino]-2,3-dihydropyrido[3,2-b][1,4]oxazine-4-carboxylate (CID 162441503) is tert-butyl 6-(5-chloro-2-fluorophenyl)-8-[[3-[(1-methylpiperidin-4-yl)carbamoyl]-4-pyridinyl]amino]-2,3-dihydropyrido[3,2-b][1,4]oxazine-4-carboxylate.

What is the SMILES notation for tert-butyl 6-(5-chloro-2-fluorophenyl)-8-[[3-[(1-methylpiperidin-4-yl)carbamoyl]-4-pyridinyl]amino]-2,3-dihydropyrido[3,2-b][1,4]oxazine-4-carboxylate?

The canonical SMILES for tert-butyl 6-(5-chloro-2-fluorophenyl)-8-[[3-[(1-methylpiperidin-4-yl)carbamoyl]-4-pyridinyl]amino]-2,3-dihydropyrido[3,2-b][1,4]oxazine-4-carboxylate is CN1CCC(NC(=O)c2cnccc2Nc2cc(-c3cc(Cl)ccc3F)nc3c2OCCN3C(=O)OC(C)(C)C)CC1.

What is the InChIKey of tert-butyl 6-(5-chloro-2-fluorophenyl)-8-[[3-[(1-methylpiperidin-4-yl)carbamoyl]-4-pyridinyl]amino]-2,3-dihydropyrido[3,2-b][1,4]oxazine-4-carboxylate?

The InChIKey is KWHFPMFIQOQAAQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H34ClFN6O4/c1-30(2,3)42-29(40)38-13-14-41-26-25(16-24(36-27(26)38)20-15-18(31)5-6-22(20)32)35-23-7-10-33-17-21(23)28(39)34-19-8-11-37(4)12-9-19/h5-7,10,15-17,19H,8-9,11-14H2,1-4H3,(H,34,39)(H,33,35,36).

What are the key properties of tert-butyl 6-(5-chloro-2-fluorophenyl)-8-[[3-[(1-methylpiperidin-4-yl)carbamoyl]-4-pyridinyl]amino]-2,3-dihydropyrido[3,2-b][1,4]oxazine-4-carboxylate?

tert-butyl 6-(5-chloro-2-fluorophenyl)-8-[[3-[(1-methylpiperidin-4-yl)carbamoyl]-4-pyridinyl]amino]-2,3-dihydropyrido[3,2-b][1,4]oxazine-4-carboxylate has a molecular weight of 597.09 g/mol, XLogP of 5.64, 5 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl 6-(5-chloro-2-fluorophenyl)-8-[[3-[(1-methylpiperidin-4-yl)carbamoyl]-4-pyridinyl]amino]-2,3-dihydropyrido[3,2-b][1,4]oxazine-4-carboxylate is sourced from PubChem (CID 162441503), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).