tert-butyl 4-[3-[[4-[7-(5-chloro-2-fluorophenyl)-2,3-dihydropyrido[3,4-b][1,4]oxazin-1-yl]-2-pyridinyl]amino]-3-oxopropyl]-2-(2-methoxy-2-oxoethyl)piperazine-1-carboxylate

C33H38ClFN6O6 — CID 162441339

IUPACtert-butyl 4-[3-[[4-[7-(5-chloro-2-fluorophenyl)-2,3-dihydropyrido[3,4-b][1,4]oxazin-1-yl]-2-pyridinyl]amino]-3-oxopropyl]-2-(2-methoxy-2-oxoethyl)piperazine-1-carboxylate
SMILESCOC(=O)CC1CN(CCC(=O)Nc2cc(N3CCOc4cnc(-c5cc(Cl)ccc5F)cc43)ccn2)CCN1C(=O)OC(C)(C)C
InChIInChI=1S/C33H38ClFN6O6/c1-33(2,3)47-32(44)41-12-11-39(20-23(41)17-31(43)45-4)10-8-30(42)38-29-16-22(7-9-36-29)40-13-14-46-28-19-37-26(18-27(28)40)24-15-21(34)5-6-25(24)35/h5-7,9,15-16,18-19,23H,8,10-14,17,20H2,1-4H3,(H,36,38,42)
InChIKeyVSSQTSNPLXMKRG-UHFFFAOYSA-N
MW669.15 g/mol
LogP5.28
Rot. Bonds8

About tert-butyl 4-[3-[[4-[7-(5-chloro-2-fluorophenyl)-2,3-dihydropyrido[3,4-b][1,4]oxazin-1-yl]-2-pyridinyl]amino]-3-oxopropyl]-2-(2-methoxy-2-oxoethyl)piperazine-1-carboxylate

tert-butyl 4-[3-[[4-[7-(5-chloro-2-fluorophenyl)-2,3-dihydropyrido[3,4-b][1,4]oxazin-1-yl]-2-pyridinyl]amino]-3-oxopropyl]-2-(2-methoxy-2-oxoethyl)piperazine-1-carboxylate (PubChem CID 162441339) has the molecular formula C33H38ClFN6O6 and a molecular weight of 669.15 g/mol. Its IUPAC name is tert-butyl 4-[3-[[4-[7-(5-chloro-2-fluorophenyl)-2,3-dihydropyrido[3,4-b][1,4]oxazin-1-yl]-2-pyridinyl]amino]-3-oxopropyl]-2-(2-methoxy-2-oxoethyl)piperazine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-[3-[[4-[7-(5-chloro-2-fluorophenyl)-2,3-dihydropyrido[3,4-b][1,4]oxazin-1-yl]-2-pyridinyl]amino]-3-oxopropyl]-2-(2-methoxy-2-oxoethyl)piperazine-1-carboxylate
PubChem CID162441339
Molecular FormulaC33H38ClFN6O6
Molecular Weight669.15 g/mol
Exact Mass668.25
IUPAC Nametert-butyl 4-[3-[[4-[7-(5-chloro-2-fluorophenyl)-2,3-dihydropyrido[3,4-b][1,4]oxazin-1-yl]-2-pyridinyl]amino]-3-oxopropyl]-2-(2-methoxy-2-oxoethyl)piperazine-1-carboxylate
SMILESCOC(=O)CC1CN(CCC(=O)Nc2cc(N3CCOc4cnc(-c5cc(Cl)ccc5F)cc43)ccn2)CCN1C(=O)OC(C)(C)C
InChIInChI=1S/C33H38ClFN6O6/c1-33(2,3)47-32(44)41-12-11-39(20-23(41)17-31(43)45-4)10-8-30(42)38-29-16-22(7-9-36-29)40-13-14-46-28-19-37-26(18-27(28)40)24-15-21(34)5-6-25(24)35/h5-7,9,15-16,18-19,23H,8,10-14,17,20H2,1-4H3,(H,36,38,42)
InChIKeyVSSQTSNPLXMKRG-UHFFFAOYSA-N
XLogP5.28
TPSA126.43 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds8
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500669.15
LogP ≤ 55.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

Analyze tert-butyl 4-[3-[[4-[7-(5-chloro-2-fluorophenyl)-2,3-dihydropyrido[3,4-b][1,4]oxazin-1-yl]-2-pyridinyl]amino]-3-oxopropyl]-2-(2-methoxy-2-oxoethyl)piperazine-1-carboxylate with MolForge

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Related Compounds

3-[4-[5-[[4-[[4-(Acetamidomethyl)piperidin-1-yl]methyl]-6-(3,5-dichlorophenyl)-2-pyridinyl]oxy]pyrimidin-2-yl]piperazin-1-yl]propanoic acid
CID 146241094
3-[4-[5-[[6-(3,5-Dichlorophenyl)-4-[[4-[(methylcarbamoylamino)methyl]piperidin-1-yl]methyl]-2-pyridinyl]oxy]-2-pyridinyl]piperazin-1-yl]propanoic acid
CID 146241105
N-[[1-[[2-(3,5-dichlorophenyl)-6-[[6-[4-(2-hydroxyethyl)piperazin-1-yl]-3-pyridinyl]oxy]-4-pyridinyl]methyl]piperidin-4-yl]methyl]acetamide
CID 146241215
3-[4-[5-[[6-(3,5-Dichlorophenyl)-4-[[4-[(methoxycarbonylamino)methyl]piperidin-1-yl]methyl]-2-pyridinyl]oxy]pyrimidin-2-yl]piperazin-1-yl]propanoic acid
CID 146241243
GSK Furin Inhibitor
CID 146241701
4-[4-[5-[[4-[[4-(Acetamidomethyl)piperidin-1-yl]methyl]-6-(3,5-dichlorophenyl)-2-pyridinyl]oxy]pyrimidin-2-yl]piperazin-1-yl]-2-methylbutanoic acid
CID 146241784
US11773078, Example 250
CID 146241322
2-[4-[5-[[4-[[4-(Acetamidomethyl)piperidin-1-yl]methyl]-6-(3,5-dichlorophenyl)-2-pyridinyl]oxy]-2-pyridinyl]piperazin-1-yl]acetic acid
CID 146241476
US11773078, Example 61
CID 146240906
US11773078, Example 315
CID 146240983
US11773078, Example 270
CID 146241184
US11773078, Example 182
CID 146243611

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[3-[[4-[7-(5-chloro-2-fluorophenyl)-2,3-dihydropyrido[3,4-b][1,4]oxazin-1-yl]-2-pyridinyl]amino]-3-oxopropyl]-2-(2-methoxy-2-oxoethyl)piperazine-1-carboxylate?
The IUPAC name of tert-butyl 4-[3-[[4-[7-(5-chloro-2-fluorophenyl)-2,3-dihydropyrido[3,4-b][1,4]oxazin-1-yl]-2-pyridinyl]amino]-3-oxopropyl]-2-(2-methoxy-2-oxoethyl)piperazine-1-carboxylate (CID 162441339) is tert-butyl 4-[3-[[4-[7-(5-chloro-2-fluorophenyl)-2,3-dihydropyrido[3,4-b][1,4]oxazin-1-yl]-2-pyridinyl]amino]-3-oxopropyl]-2-(2-methoxy-2-oxoethyl)piperazine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-[3-[[4-[7-(5-chloro-2-fluorophenyl)-2,3-dihydropyrido[3,4-b][1,4]oxazin-1-yl]-2-pyridinyl]amino]-3-oxopropyl]-2-(2-methoxy-2-oxoethyl)piperazine-1-carboxylate?
The canonical SMILES for tert-butyl 4-[3-[[4-[7-(5-chloro-2-fluorophenyl)-2,3-dihydropyrido[3,4-b][1,4]oxazin-1-yl]-2-pyridinyl]amino]-3-oxopropyl]-2-(2-methoxy-2-oxoethyl)piperazine-1-carboxylate is COC(=O)CC1CN(CCC(=O)Nc2cc(N3CCOc4cnc(-c5cc(Cl)ccc5F)cc43)ccn2)CCN1C(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl 4-[3-[[4-[7-(5-chloro-2-fluorophenyl)-2,3-dihydropyrido[3,4-b][1,4]oxazin-1-yl]-2-pyridinyl]amino]-3-oxopropyl]-2-(2-methoxy-2-oxoethyl)piperazine-1-carboxylate?
The InChIKey is VSSQTSNPLXMKRG-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H38ClFN6O6/c1-33(2,3)47-32(44)41-12-11-39(20-23(41)17-31(43)45-4)10-8-30(42)38-29-16-22(7-9-36-29)40-13-14-46-28-19-37-26(18-27(28)40)24-15-21(34)5-6-25(24)35/h5-7,9,15-16,18-19,23H,8,10-14,17,20H2,1-4H3,(H,36,38,42).
What are the key properties of tert-butyl 4-[3-[[4-[7-(5-chloro-2-fluorophenyl)-2,3-dihydropyrido[3,4-b][1,4]oxazin-1-yl]-2-pyridinyl]amino]-3-oxopropyl]-2-(2-methoxy-2-oxoethyl)piperazine-1-carboxylate?
tert-butyl 4-[3-[[4-[7-(5-chloro-2-fluorophenyl)-2,3-dihydropyrido[3,4-b][1,4]oxazin-1-yl]-2-pyridinyl]amino]-3-oxopropyl]-2-(2-methoxy-2-oxoethyl)piperazine-1-carboxylate has a molecular weight of 669.15 g/mol, XLogP of 5.28, 8 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[3-[[4-[7-(5-chloro-2-fluorophenyl)-2,3-dihydropyrido[3,4-b][1,4]oxazin-1-yl]-2-pyridinyl]amino]-3-oxopropyl]-2-(2-methoxy-2-oxoethyl)piperazine-1-carboxylate is sourced from PubChem (CID 162441339), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).