4-methyl-N-[3-(4-methylpiperazin-1-yl)-5-(trifluoromethyl)phenyl]-3-(2,3,4,5-tetrahydropyrido[3,2-b][1,4]oxazepin-9-yloxy)benzamide

C28H30F3N5O3 — CID 135385325

IUPAC4-methyl-N-[3-(4-methylpiperazin-1-yl)-5-(trifluoromethyl)phenyl]-3-(2,3,4,5-tetrahydropyrido[3,2-b][1,4]oxazepin-9-yloxy)benzamide
SMILESCc1ccc(C(=O)Nc2cc(N3CCN(C)CC3)cc(C(F)(F)F)c2)cc1Oc1ccnc2c1OCCCN2
InChIInChI=1S/C28H30F3N5O3/c1-18-4-5-19(14-24(18)39-23-6-8-33-26-25(23)38-13-3-7-32-26)27(37)34-21-15-20(28(29,30)31)16-22(17-21)36-11-9-35(2)10-12-36/h4-6,8,14-17H,3,7,9-13H2,1-2H3,(H,32,33)(H,34,37)
InChIKeyXBPZYCCPDRDFSB-UHFFFAOYSA-N
MW541.57 g/mol
LogP5.40
Rot. Bonds5

About 4-methyl-N-[3-(4-methylpiperazin-1-yl)-5-(trifluoromethyl)phenyl]-3-(2,3,4,5-tetrahydropyrido[3,2-b][1,4]oxazepin-9-yloxy)benzamide

4-methyl-N-[3-(4-methylpiperazin-1-yl)-5-(trifluoromethyl)phenyl]-3-(2,3,4,5-tetrahydropyrido[3,2-b][1,4]oxazepin-9-yloxy)benzamide (PubChem CID 135385325) has the molecular formula C28H30F3N5O3 and a molecular weight of 541.57 g/mol. Its IUPAC name is 4-methyl-N-[3-(4-methylpiperazin-1-yl)-5-(trifluoromethyl)phenyl]-3-(2,3,4,5-tetrahydropyrido[3,2-b][1,4]oxazepin-9-yloxy)benzamide.

Molecular Properties

Compound Name4-methyl-N-[3-(4-methylpiperazin-1-yl)-5-(trifluoromethyl)phenyl]-3-(2,3,4,5-tetrahydropyrido[3,2-b][1,4]oxazepin-9-yloxy)benzamide
PubChem CID135385325
Molecular FormulaC28H30F3N5O3
Molecular Weight541.57 g/mol
Exact Mass541.23
IUPAC Name4-methyl-N-[3-(4-methylpiperazin-1-yl)-5-(trifluoromethyl)phenyl]-3-(2,3,4,5-tetrahydropyrido[3,2-b][1,4]oxazepin-9-yloxy)benzamide
SMILESCc1ccc(C(=O)Nc2cc(N3CCN(C)CC3)cc(C(F)(F)F)c2)cc1Oc1ccnc2c1OCCCN2
InChIInChI=1S/C28H30F3N5O3/c1-18-4-5-19(14-24(18)39-23-6-8-33-26-25(23)38-13-3-7-32-26)27(37)34-21-15-20(28(29,30)31)16-22(17-21)36-11-9-35(2)10-12-36/h4-6,8,14-17H,3,7,9-13H2,1-2H3,(H,32,33)(H,34,37)
InChIKeyXBPZYCCPDRDFSB-UHFFFAOYSA-N
XLogP5.40
TPSA78.96 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500541.57
LogP ≤ 55.40
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Related Compounds

4-chloro-N-[3-[4-(cyclopropylmethyl)piperazin-1-yl]-5-(trifluoromethyl)phenyl]-3-(7,8-dihydro-6H-pyrimido[5,4-b][1,4]oxazin-4-yloxy)benzamide
CID 135385605
4-chloro-3-(7,8-dihydro-6H-pyrimido[5,4-b][1,4]oxazin-4-yloxy)-N-[3-[(2S,6R)-2,6-dimethylmorpholin-4-yl]-5-(trifluoromethyl)phenyl]benzamide
CID 135385705
4-chloro-3-(7,8-dihydro-6H-pyrimido[5,4-b][1,4]oxazin-4-yloxy)-N-[3-[(3S)-3-ethylpyrrolidin-1-yl]-5-(trifluoromethyl)phenyl]benzamide
CID 142477894
5-[2-methyl-5-[[3-(4-methylpiperazin-1-yl)-5-(trifluoromethyl)phenyl]carbamoyl]anilino]pyridine-3-carboxamide
CID 118009697
4-chloro-3-(7,8-dihydro-6H-pyrimido[5,4-b][1,4]oxazin-4-yloxy)-N-[3-[(2S)-2-methylpiperazin-1-yl]-5-(trifluoromethyl)phenyl]benzamide
CID 135385761
N-[2-methyl-5-[[3-(4-methylpiperazin-1-yl)-5-(trifluoromethyl)phenyl]carbamoyl]phenyl]-5-thiophen-2-ylpyridine-3-carboxamide
CID 118153217
N-[3-(8-acetamidoquinolin-4-yl)oxy-4-methylphenyl]-3-morpholin-4-yl-5-(trifluoromethyl)benzamide
CID 44583657
3-[[2-(6-aminopyrimidin-4-yl)-1,2,4-triazol-3-yl]amino]-4-methyl-N-[3-(4-methylpiperazin-1-yl)-5-(trifluoromethyl)phenyl]benzamide
CID 25129395
3-[4-(2-acetamido-1,3-thiazol-5-yl)triazol-1-yl]-4-methyl-N-[3-(4-methyl-1,4-diazepan-1-yl)-5-(trifluoromethyl)phenyl]benzamide
CID 58366515
N-[3-(aminomethyl)-5-(trifluoromethyl)phenyl]-2-(4-methylpiperazin-1-yl)pyridine-4-carboxamide
CID 120605603
4-chloro-3-(7,8-dihydro-6H-pyrimido[5,4-b][1,4]oxazin-4-yloxy)-N-[3-(trifluoromethyl)phenyl]benzamide
CID 135386304
N-[3-(2-aminopropan-2-yl)-5-(4-methylpiperazin-1-yl)phenyl]-3-[5-(1,5-dimethylpyrazol-4-yl)-1,2-dihydrotriazol-3-yl]-4-methylbenzamide
CID 71035100

Frequently Asked Questions

What is the IUPAC name of 4-methyl-N-[3-(4-methylpiperazin-1-yl)-5-(trifluoromethyl)phenyl]-3-(2,3,4,5-tetrahydropyrido[3,2-b][1,4]oxazepin-9-yloxy)benzamide?
The IUPAC name of 4-methyl-N-[3-(4-methylpiperazin-1-yl)-5-(trifluoromethyl)phenyl]-3-(2,3,4,5-tetrahydropyrido[3,2-b][1,4]oxazepin-9-yloxy)benzamide (CID 135385325) is 4-methyl-N-[3-(4-methylpiperazin-1-yl)-5-(trifluoromethyl)phenyl]-3-(2,3,4,5-tetrahydropyrido[3,2-b][1,4]oxazepin-9-yloxy)benzamide.
What is the SMILES notation for 4-methyl-N-[3-(4-methylpiperazin-1-yl)-5-(trifluoromethyl)phenyl]-3-(2,3,4,5-tetrahydropyrido[3,2-b][1,4]oxazepin-9-yloxy)benzamide?
The canonical SMILES for 4-methyl-N-[3-(4-methylpiperazin-1-yl)-5-(trifluoromethyl)phenyl]-3-(2,3,4,5-tetrahydropyrido[3,2-b][1,4]oxazepin-9-yloxy)benzamide is Cc1ccc(C(=O)Nc2cc(N3CCN(C)CC3)cc(C(F)(F)F)c2)cc1Oc1ccnc2c1OCCCN2.
What is the InChIKey of 4-methyl-N-[3-(4-methylpiperazin-1-yl)-5-(trifluoromethyl)phenyl]-3-(2,3,4,5-tetrahydropyrido[3,2-b][1,4]oxazepin-9-yloxy)benzamide?
The InChIKey is XBPZYCCPDRDFSB-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H30F3N5O3/c1-18-4-5-19(14-24(18)39-23-6-8-33-26-25(23)38-13-3-7-32-26)27(37)34-21-15-20(28(29,30)31)16-22(17-21)36-11-9-35(2)10-12-36/h4-6,8,14-17H,3,7,9-13H2,1-2H3,(H,32,33)(H,34,37).
What are the key properties of 4-methyl-N-[3-(4-methylpiperazin-1-yl)-5-(trifluoromethyl)phenyl]-3-(2,3,4,5-tetrahydropyrido[3,2-b][1,4]oxazepin-9-yloxy)benzamide?
4-methyl-N-[3-(4-methylpiperazin-1-yl)-5-(trifluoromethyl)phenyl]-3-(2,3,4,5-tetrahydropyrido[3,2-b][1,4]oxazepin-9-yloxy)benzamide has a molecular weight of 541.57 g/mol, XLogP of 5.40, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methyl-N-[3-(4-methylpiperazin-1-yl)-5-(trifluoromethyl)phenyl]-3-(2,3,4,5-tetrahydropyrido[3,2-b][1,4]oxazepin-9-yloxy)benzamide is sourced from PubChem (CID 135385325), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).