tert-butyl 6-(5-chloro-2-fluorophenyl)-8-[[3-[2-[(2-methoxy-2-oxoethyl)-methylamino]ethylcarbamoyl]-4-pyridinyl]amino]-2,3-dihydropyrido[3,2-b][1,4]oxazine-4-carboxylate

C30H34ClFN6O6 — CID 162441570

IUPACtert-butyl 6-(5-chloro-2-fluorophenyl)-8-[[3-[2-[(2-methoxy-2-oxoethyl)-methylamino]ethylcarbamoyl]-4-pyridinyl]amino]-2,3-dihydropyrido[3,2-b][1,4]oxazine-4-carboxylate
SMILESCOC(=O)CN(C)CCNC(=O)c1cnccc1Nc1cc(-c2cc(Cl)ccc2F)nc2c1OCCN2C(=O)OC(C)(C)C
InChIInChI=1S/C30H34ClFN6O6/c1-30(2,3)44-29(41)38-12-13-43-26-24(15-23(36-27(26)38)19-14-18(31)6-7-21(19)32)35-22-8-9-33-16-20(22)28(40)34-10-11-37(4)17-25(39)42-5/h6-9,14-16H,10-13,17H2,1-5H3,(H,34,40)(H,33,35,36)
InChIKeyCHDKWHXTVLYVKD-UHFFFAOYSA-N
MW629.09 g/mol
LogP4.65
Rot. Bonds9

About tert-butyl 6-(5-chloro-2-fluorophenyl)-8-[[3-[2-[(2-methoxy-2-oxoethyl)-methylamino]ethylcarbamoyl]-4-pyridinyl]amino]-2,3-dihydropyrido[3,2-b][1,4]oxazine-4-carboxylate

tert-butyl 6-(5-chloro-2-fluorophenyl)-8-[[3-[2-[(2-methoxy-2-oxoethyl)-methylamino]ethylcarbamoyl]-4-pyridinyl]amino]-2,3-dihydropyrido[3,2-b][1,4]oxazine-4-carboxylate (PubChem CID 162441570) has the molecular formula C30H34ClFN6O6 and a molecular weight of 629.09 g/mol. Its IUPAC name is tert-butyl 6-(5-chloro-2-fluorophenyl)-8-[[3-[2-[(2-methoxy-2-oxoethyl)-methylamino]ethylcarbamoyl]-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-[2-[(2-methoxy-2-oxoethyl)-methylamino]ethylcarbamoyl]-4-pyridinyl]amino]-2,3-dihydropyrido[3,2-b][1,4]oxazine-4-carboxylate
PubChem CID162441570
Molecular FormulaC30H34ClFN6O6
Molecular Weight629.09 g/mol
Exact Mass628.22
IUPAC Nametert-butyl 6-(5-chloro-2-fluorophenyl)-8-[[3-[2-[(2-methoxy-2-oxoethyl)-methylamino]ethylcarbamoyl]-4-pyridinyl]amino]-2,3-dihydropyrido[3,2-b][1,4]oxazine-4-carboxylate
SMILESCOC(=O)CN(C)CCNC(=O)c1cnccc1Nc1cc(-c2cc(Cl)ccc2F)nc2c1OCCN2C(=O)OC(C)(C)C
InChIInChI=1S/C30H34ClFN6O6/c1-30(2,3)44-29(41)38-12-13-43-26-24(15-23(36-27(26)38)19-14-18(31)6-7-21(19)32)35-22-8-9-33-16-20(22)28(40)34-10-11-37(4)17-25(39)42-5/h6-9,14-16H,10-13,17H2,1-5H3,(H,34,40)(H,33,35,36)
InChIKeyCHDKWHXTVLYVKD-UHFFFAOYSA-N
XLogP4.65
TPSA135.22 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds9
Heavy Atoms44
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500629.09
LogP ≤ 54.65
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

Analyze tert-butyl 6-(5-chloro-2-fluorophenyl)-8-[[3-[2-[(2-methoxy-2-oxoethyl)-methylamino]ethylcarbamoyl]-4-pyridinyl]amino]-2,3-dihydropyrido[3,2-b][1,4]oxazine-4-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 6-(5-chloro-2-fluorophenyl)-8-[[3-[2-[(2-methoxy-2-oxoethyl)-methylamino]ethylcarbamoyl]-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-[2-[(2-methoxy-2-oxoethyl)-methylamino]ethylcarbamoyl]-4-pyridinyl]amino]-2,3-dihydropyrido[3,2-b][1,4]oxazine-4-carboxylate (CID 162441570) is tert-butyl 6-(5-chloro-2-fluorophenyl)-8-[[3-[2-[(2-methoxy-2-oxoethyl)-methylamino]ethylcarbamoyl]-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-[2-[(2-methoxy-2-oxoethyl)-methylamino]ethylcarbamoyl]-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-[2-[(2-methoxy-2-oxoethyl)-methylamino]ethylcarbamoyl]-4-pyridinyl]amino]-2,3-dihydropyrido[3,2-b][1,4]oxazine-4-carboxylate is COC(=O)CN(C)CCNC(=O)c1cnccc1Nc1cc(-c2cc(Cl)ccc2F)nc2c1OCCN2C(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl 6-(5-chloro-2-fluorophenyl)-8-[[3-[2-[(2-methoxy-2-oxoethyl)-methylamino]ethylcarbamoyl]-4-pyridinyl]amino]-2,3-dihydropyrido[3,2-b][1,4]oxazine-4-carboxylate?
The InChIKey is CHDKWHXTVLYVKD-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H34ClFN6O6/c1-30(2,3)44-29(41)38-12-13-43-26-24(15-23(36-27(26)38)19-14-18(31)6-7-21(19)32)35-22-8-9-33-16-20(22)28(40)34-10-11-37(4)17-25(39)42-5/h6-9,14-16H,10-13,17H2,1-5H3,(H,34,40)(H,33,35,36).
What are the key properties of tert-butyl 6-(5-chloro-2-fluorophenyl)-8-[[3-[2-[(2-methoxy-2-oxoethyl)-methylamino]ethylcarbamoyl]-4-pyridinyl]amino]-2,3-dihydropyrido[3,2-b][1,4]oxazine-4-carboxylate?
tert-butyl 6-(5-chloro-2-fluorophenyl)-8-[[3-[2-[(2-methoxy-2-oxoethyl)-methylamino]ethylcarbamoyl]-4-pyridinyl]amino]-2,3-dihydropyrido[3,2-b][1,4]oxazine-4-carboxylate has a molecular weight of 629.09 g/mol, XLogP of 4.65, 9 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 6-(5-chloro-2-fluorophenyl)-8-[[3-[2-[(2-methoxy-2-oxoethyl)-methylamino]ethylcarbamoyl]-4-pyridinyl]amino]-2,3-dihydropyrido[3,2-b][1,4]oxazine-4-carboxylate is sourced from PubChem (CID 162441570), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).