7-(5-chloro-2-fluorophenyl)-1-[2-[3-(4-methylpiperazin-1-yl)propanoylamino]-4-pyridinyl]-2,3-dihydropyrido[3,4-b][1,4]oxazine-5-carboxylic acid

C27H28ClFN6O4 — CID 171419225

IUPAC7-(5-chloro-2-fluorophenyl)-1-[2-[3-(4-methylpiperazin-1-yl)propanoylamino]-4-pyridinyl]-2,3-dihydropyrido[3,4-b][1,4]oxazine-5-carboxylic acid
SMILESCN1CCN(CCC(=O)Nc2cc(N3CCOc4c3cc(-c3cc(Cl)ccc3F)nc4C(=O)O)ccn2)CC1
InChIInChI=1S/C27H28ClFN6O4/c1-33-8-10-34(11-9-33)7-5-24(36)32-23-15-18(4-6-30-23)35-12-13-39-26-22(35)16-21(31-25(26)27(37)38)19-14-17(28)2-3-20(19)29/h2-4,6,14-16H,5,7-13H2,1H3,(H,37,38)(H,30,32,36)
InChIKeyWHJXRHYVUNWKKW-UHFFFAOYSA-N
MW555.01 g/mol
LogP3.74
Rot. Bonds7

About 7-(5-chloro-2-fluorophenyl)-1-[2-[3-(4-methylpiperazin-1-yl)propanoylamino]-4-pyridinyl]-2,3-dihydropyrido[3,4-b][1,4]oxazine-5-carboxylic acid

7-(5-chloro-2-fluorophenyl)-1-[2-[3-(4-methylpiperazin-1-yl)propanoylamino]-4-pyridinyl]-2,3-dihydropyrido[3,4-b][1,4]oxazine-5-carboxylic acid (PubChem CID 171419225) has the molecular formula C27H28ClFN6O4 and a molecular weight of 555.01 g/mol. Its IUPAC name is 7-(5-chloro-2-fluorophenyl)-1-[2-[3-(4-methylpiperazin-1-yl)propanoylamino]-4-pyridinyl]-2,3-dihydropyrido[3,4-b][1,4]oxazine-5-carboxylic acid.

Molecular Properties

Compound Name7-(5-chloro-2-fluorophenyl)-1-[2-[3-(4-methylpiperazin-1-yl)propanoylamino]-4-pyridinyl]-2,3-dihydropyrido[3,4-b][1,4]oxazine-5-carboxylic acid
PubChem CID171419225
Molecular FormulaC27H28ClFN6O4
Molecular Weight555.01 g/mol
Exact Mass554.18
IUPAC Name7-(5-chloro-2-fluorophenyl)-1-[2-[3-(4-methylpiperazin-1-yl)propanoylamino]-4-pyridinyl]-2,3-dihydropyrido[3,4-b][1,4]oxazine-5-carboxylic acid
SMILESCN1CCN(CCC(=O)Nc2cc(N3CCOc4c3cc(-c3cc(Cl)ccc3F)nc4C(=O)O)ccn2)CC1
InChIInChI=1S/C27H28ClFN6O4/c1-33-8-10-34(11-9-33)7-5-24(36)32-23-15-18(4-6-30-23)35-12-13-39-26-22(35)16-21(31-25(26)27(37)38)19-14-17(28)2-3-20(19)29/h2-4,6,14-16H,5,7-13H2,1H3,(H,37,38)(H,30,32,36)
InChIKeyWHJXRHYVUNWKKW-UHFFFAOYSA-N
XLogP3.74
TPSA111.13 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500555.01
LogP ≤ 53.74
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze 7-(5-chloro-2-fluorophenyl)-1-[2-[3-(4-methylpiperazin-1-yl)propanoylamino]-4-pyridinyl]-2,3-dihydropyrido[3,4-b][1,4]oxazine-5-carboxylic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of 7-(5-chloro-2-fluorophenyl)-1-[2-[3-(4-methylpiperazin-1-yl)propanoylamino]-4-pyridinyl]-2,3-dihydropyrido[3,4-b][1,4]oxazine-5-carboxylic acid?
The IUPAC name of 7-(5-chloro-2-fluorophenyl)-1-[2-[3-(4-methylpiperazin-1-yl)propanoylamino]-4-pyridinyl]-2,3-dihydropyrido[3,4-b][1,4]oxazine-5-carboxylic acid (CID 171419225) is 7-(5-chloro-2-fluorophenyl)-1-[2-[3-(4-methylpiperazin-1-yl)propanoylamino]-4-pyridinyl]-2,3-dihydropyrido[3,4-b][1,4]oxazine-5-carboxylic acid.
What is the SMILES notation for 7-(5-chloro-2-fluorophenyl)-1-[2-[3-(4-methylpiperazin-1-yl)propanoylamino]-4-pyridinyl]-2,3-dihydropyrido[3,4-b][1,4]oxazine-5-carboxylic acid?
The canonical SMILES for 7-(5-chloro-2-fluorophenyl)-1-[2-[3-(4-methylpiperazin-1-yl)propanoylamino]-4-pyridinyl]-2,3-dihydropyrido[3,4-b][1,4]oxazine-5-carboxylic acid is CN1CCN(CCC(=O)Nc2cc(N3CCOc4c3cc(-c3cc(Cl)ccc3F)nc4C(=O)O)ccn2)CC1.
What is the InChIKey of 7-(5-chloro-2-fluorophenyl)-1-[2-[3-(4-methylpiperazin-1-yl)propanoylamino]-4-pyridinyl]-2,3-dihydropyrido[3,4-b][1,4]oxazine-5-carboxylic acid?
The InChIKey is WHJXRHYVUNWKKW-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H28ClFN6O4/c1-33-8-10-34(11-9-33)7-5-24(36)32-23-15-18(4-6-30-23)35-12-13-39-26-22(35)16-21(31-25(26)27(37)38)19-14-17(28)2-3-20(19)29/h2-4,6,14-16H,5,7-13H2,1H3,(H,37,38)(H,30,32,36).
What are the key properties of 7-(5-chloro-2-fluorophenyl)-1-[2-[3-(4-methylpiperazin-1-yl)propanoylamino]-4-pyridinyl]-2,3-dihydropyrido[3,4-b][1,4]oxazine-5-carboxylic acid?
7-(5-chloro-2-fluorophenyl)-1-[2-[3-(4-methylpiperazin-1-yl)propanoylamino]-4-pyridinyl]-2,3-dihydropyrido[3,4-b][1,4]oxazine-5-carboxylic acid has a molecular weight of 555.01 g/mol, XLogP of 3.74, 7 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 7-(5-chloro-2-fluorophenyl)-1-[2-[3-(4-methylpiperazin-1-yl)propanoylamino]-4-pyridinyl]-2,3-dihydropyrido[3,4-b][1,4]oxazine-5-carboxylic acid is sourced from PubChem (CID 171419225), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).