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

C34H40ClFN6O6 — CID 162441593

IUPACtert-butyl 6-(5-chloro-2-fluorophenyl)-8-[[3-[[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]carbamoyl]-4-pyridinyl]amino]-2,3-dihydropyrido[3,2-b][1,4]oxazine-4-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC(NC(=O)c2cnccc2Nc2cc(-c3cc(Cl)ccc3F)nc3c2OCCN3C(=O)OC(C)(C)C)CC1
InChIInChI=1S/C34H40ClFN6O6/c1-33(2,3)47-31(44)41-13-10-21(11-14-41)38-30(43)23-19-37-12-9-25(23)39-27-18-26(22-17-20(35)7-8-24(22)36)40-29-28(27)46-16-15-42(29)32(45)48-34(4,5)6/h7-9,12,17-19,21H,10-11,13-16H2,1-6H3,(H,38,43)(H,37,39,40)
InChIKeyJWVCRBKUXYQFSF-UHFFFAOYSA-N
MW683.18 g/mol
LogP6.94
Rot. Bonds5

About tert-butyl 6-(5-chloro-2-fluorophenyl)-8-[[3-[[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-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-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]carbamoyl]-4-pyridinyl]amino]-2,3-dihydropyrido[3,2-b][1,4]oxazine-4-carboxylate (PubChem CID 162441593) has the molecular formula C34H40ClFN6O6 and a molecular weight of 683.18 g/mol. Its IUPAC name is tert-butyl 6-(5-chloro-2-fluorophenyl)-8-[[3-[[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]carbamoyl]-4-pyridinyl]amino]-2,3-dihydropyrido[3,2-b][1,4]oxazine-4-carboxylate.

Molecular Properties

Compound Nametert-butyl 6-(5-chloro-2-fluorophenyl)-8-[[3-[[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]carbamoyl]-4-pyridinyl]amino]-2,3-dihydropyrido[3,2-b][1,4]oxazine-4-carboxylate
PubChem CID162441593
Molecular FormulaC34H40ClFN6O6
Molecular Weight683.18 g/mol
Exact Mass682.27
IUPAC Nametert-butyl 6-(5-chloro-2-fluorophenyl)-8-[[3-[[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]carbamoyl]-4-pyridinyl]amino]-2,3-dihydropyrido[3,2-b][1,4]oxazine-4-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC(NC(=O)c2cnccc2Nc2cc(-c3cc(Cl)ccc3F)nc3c2OCCN3C(=O)OC(C)(C)C)CC1
InChIInChI=1S/C34H40ClFN6O6/c1-33(2,3)47-31(44)41-13-10-21(11-14-41)38-30(43)23-19-37-12-9-25(23)39-27-18-26(22-17-20(35)7-8-24(22)36)40-29-28(27)46-16-15-42(29)32(45)48-34(4,5)6/h7-9,12,17-19,21H,10-11,13-16H2,1-6H3,(H,38,43)(H,37,39,40)
InChIKeyJWVCRBKUXYQFSF-UHFFFAOYSA-N
XLogP6.94
TPSA135.22 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500683.18
LogP ≤ 56.94
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Analyze tert-butyl 6-(5-chloro-2-fluorophenyl)-8-[[3-[[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]carbamoyl]-4-pyridinyl]amino]-2,3-dihydropyrido[3,2-b][1,4]oxazine-4-carboxylate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of tert-butyl 6-(5-chloro-2-fluorophenyl)-8-[[3-[[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-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-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]carbamoyl]-4-pyridinyl]amino]-2,3-dihydropyrido[3,2-b][1,4]oxazine-4-carboxylate (CID 162441593) is tert-butyl 6-(5-chloro-2-fluorophenyl)-8-[[3-[[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-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-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-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-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]carbamoyl]-4-pyridinyl]amino]-2,3-dihydropyrido[3,2-b][1,4]oxazine-4-carboxylate is CC(C)(C)OC(=O)N1CCC(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-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]carbamoyl]-4-pyridinyl]amino]-2,3-dihydropyrido[3,2-b][1,4]oxazine-4-carboxylate?
The InChIKey is JWVCRBKUXYQFSF-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H40ClFN6O6/c1-33(2,3)47-31(44)41-13-10-21(11-14-41)38-30(43)23-19-37-12-9-25(23)39-27-18-26(22-17-20(35)7-8-24(22)36)40-29-28(27)46-16-15-42(29)32(45)48-34(4,5)6/h7-9,12,17-19,21H,10-11,13-16H2,1-6H3,(H,38,43)(H,37,39,40).
What are the key properties of tert-butyl 6-(5-chloro-2-fluorophenyl)-8-[[3-[[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-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-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]carbamoyl]-4-pyridinyl]amino]-2,3-dihydropyrido[3,2-b][1,4]oxazine-4-carboxylate has a molecular weight of 683.18 g/mol, XLogP of 6.94, 5 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 6-(5-chloro-2-fluorophenyl)-8-[[3-[[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]carbamoyl]-4-pyridinyl]amino]-2,3-dihydropyrido[3,2-b][1,4]oxazine-4-carboxylate is sourced from PubChem (CID 162441593), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).