methyl 2-[4-[3-[[4-[7-(5-chloro-2-fluorophenyl)-2,3-dihydropyrido[3,4-b][1,4]oxazin-1-yl]-2-pyridinyl]amino]-3-oxopropyl]-1-methylpiperazin-2-yl]acetate

C29H32ClFN6O4 — CID 162441359

IUPACmethyl 2-[4-[3-[[4-[7-(5-chloro-2-fluorophenyl)-2,3-dihydropyrido[3,4-b][1,4]oxazin-1-yl]-2-pyridinyl]amino]-3-oxopropyl]-1-methylpiperazin-2-yl]acetate
SMILESCOC(=O)CC1CN(CCC(=O)Nc2cc(N3CCOc4cnc(-c5cc(Cl)ccc5F)cc43)ccn2)CCN1C
InChIInChI=1S/C29H32ClFN6O4/c1-35-9-10-36(18-21(35)15-29(39)40-2)8-6-28(38)34-27-14-20(5-7-32-27)37-11-12-41-26-17-33-24(16-25(26)37)22-13-19(30)3-4-23(22)31/h3-5,7,13-14,16-17,21H,6,8-12,15,18H2,1-2H3,(H,32,34,38)
InChIKeyUMQKBOVGBGYCQO-UHFFFAOYSA-N
MW583.06 g/mol
LogP3.97
Rot. Bonds8

About methyl 2-[4-[3-[[4-[7-(5-chloro-2-fluorophenyl)-2,3-dihydropyrido[3,4-b][1,4]oxazin-1-yl]-2-pyridinyl]amino]-3-oxopropyl]-1-methylpiperazin-2-yl]acetate

methyl 2-[4-[3-[[4-[7-(5-chloro-2-fluorophenyl)-2,3-dihydropyrido[3,4-b][1,4]oxazin-1-yl]-2-pyridinyl]amino]-3-oxopropyl]-1-methylpiperazin-2-yl]acetate (PubChem CID 162441359) has the molecular formula C29H32ClFN6O4 and a molecular weight of 583.06 g/mol. Its IUPAC name is methyl 2-[4-[3-[[4-[7-(5-chloro-2-fluorophenyl)-2,3-dihydropyrido[3,4-b][1,4]oxazin-1-yl]-2-pyridinyl]amino]-3-oxopropyl]-1-methylpiperazin-2-yl]acetate.

Molecular Properties

Compound Namemethyl 2-[4-[3-[[4-[7-(5-chloro-2-fluorophenyl)-2,3-dihydropyrido[3,4-b][1,4]oxazin-1-yl]-2-pyridinyl]amino]-3-oxopropyl]-1-methylpiperazin-2-yl]acetate
PubChem CID162441359
Molecular FormulaC29H32ClFN6O4
Molecular Weight583.06 g/mol
Exact Mass582.22
IUPAC Namemethyl 2-[4-[3-[[4-[7-(5-chloro-2-fluorophenyl)-2,3-dihydropyrido[3,4-b][1,4]oxazin-1-yl]-2-pyridinyl]amino]-3-oxopropyl]-1-methylpiperazin-2-yl]acetate
SMILESCOC(=O)CC1CN(CCC(=O)Nc2cc(N3CCOc4cnc(-c5cc(Cl)ccc5F)cc43)ccn2)CCN1C
InChIInChI=1S/C29H32ClFN6O4/c1-35-9-10-36(18-21(35)15-29(39)40-2)8-6-28(38)34-27-14-20(5-7-32-27)37-11-12-41-26-17-33-24(16-25(26)37)22-13-19(30)3-4-23(22)31/h3-5,7,13-14,16-17,21H,6,8-12,15,18H2,1-2H3,(H,32,34,38)
InChIKeyUMQKBOVGBGYCQO-UHFFFAOYSA-N
XLogP3.97
TPSA100.13 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500583.06
LogP ≤ 53.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Analyze methyl 2-[4-[3-[[4-[7-(5-chloro-2-fluorophenyl)-2,3-dihydropyrido[3,4-b][1,4]oxazin-1-yl]-2-pyridinyl]amino]-3-oxopropyl]-1-methylpiperazin-2-yl]acetate with MolForge

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Frequently Asked Questions

What is the IUPAC name of methyl 2-[4-[3-[[4-[7-(5-chloro-2-fluorophenyl)-2,3-dihydropyrido[3,4-b][1,4]oxazin-1-yl]-2-pyridinyl]amino]-3-oxopropyl]-1-methylpiperazin-2-yl]acetate?
The IUPAC name of methyl 2-[4-[3-[[4-[7-(5-chloro-2-fluorophenyl)-2,3-dihydropyrido[3,4-b][1,4]oxazin-1-yl]-2-pyridinyl]amino]-3-oxopropyl]-1-methylpiperazin-2-yl]acetate (CID 162441359) is methyl 2-[4-[3-[[4-[7-(5-chloro-2-fluorophenyl)-2,3-dihydropyrido[3,4-b][1,4]oxazin-1-yl]-2-pyridinyl]amino]-3-oxopropyl]-1-methylpiperazin-2-yl]acetate.
What is the SMILES notation for methyl 2-[4-[3-[[4-[7-(5-chloro-2-fluorophenyl)-2,3-dihydropyrido[3,4-b][1,4]oxazin-1-yl]-2-pyridinyl]amino]-3-oxopropyl]-1-methylpiperazin-2-yl]acetate?
The canonical SMILES for methyl 2-[4-[3-[[4-[7-(5-chloro-2-fluorophenyl)-2,3-dihydropyrido[3,4-b][1,4]oxazin-1-yl]-2-pyridinyl]amino]-3-oxopropyl]-1-methylpiperazin-2-yl]acetate is COC(=O)CC1CN(CCC(=O)Nc2cc(N3CCOc4cnc(-c5cc(Cl)ccc5F)cc43)ccn2)CCN1C.
What is the InChIKey of methyl 2-[4-[3-[[4-[7-(5-chloro-2-fluorophenyl)-2,3-dihydropyrido[3,4-b][1,4]oxazin-1-yl]-2-pyridinyl]amino]-3-oxopropyl]-1-methylpiperazin-2-yl]acetate?
The InChIKey is UMQKBOVGBGYCQO-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H32ClFN6O4/c1-35-9-10-36(18-21(35)15-29(39)40-2)8-6-28(38)34-27-14-20(5-7-32-27)37-11-12-41-26-17-33-24(16-25(26)37)22-13-19(30)3-4-23(22)31/h3-5,7,13-14,16-17,21H,6,8-12,15,18H2,1-2H3,(H,32,34,38).
What are the key properties of methyl 2-[4-[3-[[4-[7-(5-chloro-2-fluorophenyl)-2,3-dihydropyrido[3,4-b][1,4]oxazin-1-yl]-2-pyridinyl]amino]-3-oxopropyl]-1-methylpiperazin-2-yl]acetate?
methyl 2-[4-[3-[[4-[7-(5-chloro-2-fluorophenyl)-2,3-dihydropyrido[3,4-b][1,4]oxazin-1-yl]-2-pyridinyl]amino]-3-oxopropyl]-1-methylpiperazin-2-yl]acetate has a molecular weight of 583.06 g/mol, XLogP of 3.97, 8 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[4-[3-[[4-[7-(5-chloro-2-fluorophenyl)-2,3-dihydropyrido[3,4-b][1,4]oxazin-1-yl]-2-pyridinyl]amino]-3-oxopropyl]-1-methylpiperazin-2-yl]acetate is sourced from PubChem (CID 162441359), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).