7-cyano-8-[4-[[4-[(4-ethylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]carbamoylamino]phenoxy]-2,3-dihydropyrido[3,2-b][1,4]oxazine-4-carboxylic acid

C30H30F3N7O5 — CID 135386869

IUPAC7-cyano-8-[4-[[4-[(4-ethylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]carbamoylamino]phenoxy]-2,3-dihydropyrido[3,2-b][1,4]oxazine-4-carboxylic acid
SMILESCCN1CCN(Cc2ccc(NC(=O)Nc3ccc(Oc4c(C#N)cnc5c4OCCN5C(=O)O)cc3)cc2C(F)(F)F)CC1
InChIInChI=1S/C30H30F3N7O5/c1-2-38-9-11-39(12-10-38)18-19-3-4-22(15-24(19)30(31,32)33)37-28(41)36-21-5-7-23(8-6-21)45-25-20(16-34)17-35-27-26(25)44-14-13-40(27)29(42)43/h3-8,15,17H,2,9-14,18H2,1H3,(H,42,43)(H2,36,37,41)
InChIKeyPUSVJHHDKWLRJG-UHFFFAOYSA-N
MW625.61 g/mol
LogP5.42
Rot. Bonds7

About 7-cyano-8-[4-[[4-[(4-ethylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]carbamoylamino]phenoxy]-2,3-dihydropyrido[3,2-b][1,4]oxazine-4-carboxylic acid

7-cyano-8-[4-[[4-[(4-ethylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]carbamoylamino]phenoxy]-2,3-dihydropyrido[3,2-b][1,4]oxazine-4-carboxylic acid (PubChem CID 135386869) has the molecular formula C30H30F3N7O5 and a molecular weight of 625.61 g/mol. Its IUPAC name is 7-cyano-8-[4-[[4-[(4-ethylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]carbamoylamino]phenoxy]-2,3-dihydropyrido[3,2-b][1,4]oxazine-4-carboxylic acid.

Molecular Properties

Compound Name7-cyano-8-[4-[[4-[(4-ethylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]carbamoylamino]phenoxy]-2,3-dihydropyrido[3,2-b][1,4]oxazine-4-carboxylic acid
PubChem CID135386869
Molecular FormulaC30H30F3N7O5
Molecular Weight625.61 g/mol
Exact Mass625.23
IUPAC Name7-cyano-8-[4-[[4-[(4-ethylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]carbamoylamino]phenoxy]-2,3-dihydropyrido[3,2-b][1,4]oxazine-4-carboxylic acid
SMILESCCN1CCN(Cc2ccc(NC(=O)Nc3ccc(Oc4c(C#N)cnc5c4OCCN5C(=O)O)cc3)cc2C(F)(F)F)CC1
InChIInChI=1S/C30H30F3N7O5/c1-2-38-9-11-39(12-10-38)18-19-3-4-22(15-24(19)30(31,32)33)37-28(41)36-21-5-7-23(8-6-21)45-25-20(16-34)17-35-27-26(25)44-14-13-40(27)29(42)43/h3-8,15,17H,2,9-14,18H2,1H3,(H,42,43)(H2,36,37,41)
InChIKeyPUSVJHHDKWLRJG-UHFFFAOYSA-N
XLogP5.42
TPSA143.29 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500625.61
LogP ≤ 55.42
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Analyze 7-cyano-8-[4-[[4-[(4-ethylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]carbamoylamino]phenoxy]-2,3-dihydropyrido[3,2-b][1,4]oxazine-4-carboxylic acid with MolForge

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Related Compounds

1-[4-(7,8-dihydro-6H-pyrimido[5,4-b][1,4]oxazin-4-yloxy)phenyl]-3-[4-[(4-ethylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]urea
CID 135386724
1-[4-(2-aminopyrimidin-4-yl)oxyphenyl]-3-[4-[(4-ethylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]urea
CID 11477833
4-[4-[[3-(trifluoromethyl)phenyl]carbamoylamino]phenoxy]-6,7-dihydropyrimido[5,4-b][1,4]oxazine-8-carboxylic acid
CID 135385786
1-[4-[2-(6-amino-4-methyl-3-pyridinyl)ethynyl]-2-pyridinyl]-3-[4-[(4-ethylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]urea
CID 123481441
3-(7,8-dihydro-6H-pyrimido[5,4-b][1,4]oxazin-4-yloxy)-N-[4-[(4-ethylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]-4-(trifluoromethyl)benzamide
CID 135386044
1-[4-cyano-3-(trifluoromethyl)phenyl]-3-[4-(7,8-dihydro-6H-pyrimido[5,4-b][1,4]oxazin-4-yloxy)phenyl]urea
CID 135385635
1-[4-(4-amino-7-cyclopropylpyrrolo[2,3-d]pyrimidin-5-yl)-2,3-dihydro-1-benzofuran-7-yl]-3-[4-[(4-ethylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]urea
CID 171090802
1-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]-3-(4-quinolin-6-yloxyphenyl)urea
CID 134294499
1-[4-[(4-ethylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]-3-[4-[2-(5H-pyrrolo[2,3-b]pyrazin-2-yl)ethynyl]-2-pyridinyl]urea
CID 123619558
ethane;N-[4-[(4-ethylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]-2-(4-pyridin-3-ylphenoxy)acetamide
CID 144640707
1-[4-[(4-ethylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]-3-[4-[2-(1H-pyrazolo[5,4-b]pyridin-5-yl)ethynyl]-2-pyridinyl]urea
CID 123687280
1-[3-[2-[6-(1-cyano-5-ethylimidazol-2-yl)-3-pyridinyl]ethynyl]-4-methylphenyl]-3-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]urea
CID 141468034

Frequently Asked Questions

What is the IUPAC name of 7-cyano-8-[4-[[4-[(4-ethylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]carbamoylamino]phenoxy]-2,3-dihydropyrido[3,2-b][1,4]oxazine-4-carboxylic acid?
The IUPAC name of 7-cyano-8-[4-[[4-[(4-ethylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]carbamoylamino]phenoxy]-2,3-dihydropyrido[3,2-b][1,4]oxazine-4-carboxylic acid (CID 135386869) is 7-cyano-8-[4-[[4-[(4-ethylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]carbamoylamino]phenoxy]-2,3-dihydropyrido[3,2-b][1,4]oxazine-4-carboxylic acid.
What is the SMILES notation for 7-cyano-8-[4-[[4-[(4-ethylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]carbamoylamino]phenoxy]-2,3-dihydropyrido[3,2-b][1,4]oxazine-4-carboxylic acid?
The canonical SMILES for 7-cyano-8-[4-[[4-[(4-ethylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]carbamoylamino]phenoxy]-2,3-dihydropyrido[3,2-b][1,4]oxazine-4-carboxylic acid is CCN1CCN(Cc2ccc(NC(=O)Nc3ccc(Oc4c(C#N)cnc5c4OCCN5C(=O)O)cc3)cc2C(F)(F)F)CC1.
What is the InChIKey of 7-cyano-8-[4-[[4-[(4-ethylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]carbamoylamino]phenoxy]-2,3-dihydropyrido[3,2-b][1,4]oxazine-4-carboxylic acid?
The InChIKey is PUSVJHHDKWLRJG-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H30F3N7O5/c1-2-38-9-11-39(12-10-38)18-19-3-4-22(15-24(19)30(31,32)33)37-28(41)36-21-5-7-23(8-6-21)45-25-20(16-34)17-35-27-26(25)44-14-13-40(27)29(42)43/h3-8,15,17H,2,9-14,18H2,1H3,(H,42,43)(H2,36,37,41).
What are the key properties of 7-cyano-8-[4-[[4-[(4-ethylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]carbamoylamino]phenoxy]-2,3-dihydropyrido[3,2-b][1,4]oxazine-4-carboxylic acid?
7-cyano-8-[4-[[4-[(4-ethylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]carbamoylamino]phenoxy]-2,3-dihydropyrido[3,2-b][1,4]oxazine-4-carboxylic acid has a molecular weight of 625.61 g/mol, XLogP of 5.42, 7 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 7-cyano-8-[4-[[4-[(4-ethylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]carbamoylamino]phenoxy]-2,3-dihydropyrido[3,2-b][1,4]oxazine-4-carboxylic acid is sourced from PubChem (CID 135386869), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).