4-[[3,5-bis(trifluoromethyl)phenyl]methyl]-8-[(4-methylpiperazin-1-yl)methyl]-6-phenyl-2,3-dihydropyrido[3,2-f][1,4]oxazepin-5-one;1-methylpiperazine

C34H40F6N6O2 — CID 158223929

IUPAC4-[[3,5-bis(trifluoromethyl)phenyl]methyl]-8-[(4-methylpiperazin-1-yl)methyl]-6-phenyl-2,3-dihydropyrido[3,2-f][1,4]oxazepin-5-one;1-methylpiperazine
SMILESCN1CCN(Cc2cc(-c3ccccc3)c3c(n2)OCCN(Cc2cc(C(F)(F)F)cc(C(F)(F)F)c2)C3=O)CC1.CN1CCNCC1
InChIInChI=1S/C29H28F6N4O2.C5H12N2/c1-37-7-9-38(10-8-37)18-23-16-24(20-5-3-2-4-6-20)25-26(36-23)41-12-11-39(27(25)40)17-19-13-21(28(30,31)32)15-22(14-19)29(33,34)35;1-7-4-2-6-3-5-7/h2-6,13-16H,7-12,17-18H2,1H3;6H,2-5H2,1H3
InChIKeyGDOOXHFUOWLJNI-UHFFFAOYSA-N
MW678.72 g/mol
LogP5.09
Rot. Bonds5

About 4-[[3,5-bis(trifluoromethyl)phenyl]methyl]-8-[(4-methylpiperazin-1-yl)methyl]-6-phenyl-2,3-dihydropyrido[3,2-f][1,4]oxazepin-5-one;1-methylpiperazine

4-[[3,5-bis(trifluoromethyl)phenyl]methyl]-8-[(4-methylpiperazin-1-yl)methyl]-6-phenyl-2,3-dihydropyrido[3,2-f][1,4]oxazepin-5-one;1-methylpiperazine (PubChem CID 158223929) has the molecular formula C34H40F6N6O2 and a molecular weight of 678.72 g/mol. Its IUPAC name is 4-[[3,5-bis(trifluoromethyl)phenyl]methyl]-8-[(4-methylpiperazin-1-yl)methyl]-6-phenyl-2,3-dihydropyrido[3,2-f][1,4]oxazepin-5-one;1-methylpiperazine.

Molecular Properties

Compound Name4-[[3,5-bis(trifluoromethyl)phenyl]methyl]-8-[(4-methylpiperazin-1-yl)methyl]-6-phenyl-2,3-dihydropyrido[3,2-f][1,4]oxazepin-5-one;1-methylpiperazine
PubChem CID158223929
Molecular FormulaC34H40F6N6O2
Molecular Weight678.72 g/mol
Exact Mass678.31
IUPAC Name4-[[3,5-bis(trifluoromethyl)phenyl]methyl]-8-[(4-methylpiperazin-1-yl)methyl]-6-phenyl-2,3-dihydropyrido[3,2-f][1,4]oxazepin-5-one;1-methylpiperazine
SMILESCN1CCN(Cc2cc(-c3ccccc3)c3c(n2)OCCN(Cc2cc(C(F)(F)F)cc(C(F)(F)F)c2)C3=O)CC1.CN1CCNCC1
InChIInChI=1S/C29H28F6N4O2.C5H12N2/c1-37-7-9-38(10-8-37)18-23-16-24(20-5-3-2-4-6-20)25-26(36-23)41-12-11-39(27(25)40)17-19-13-21(28(30,31)32)15-22(14-19)29(33,34)35;1-7-4-2-6-3-5-7/h2-6,13-16H,7-12,17-18H2,1H3;6H,2-5H2,1H3
InChIKeyGDOOXHFUOWLJNI-UHFFFAOYSA-N
XLogP5.09
TPSA64.18 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500678.72
LogP ≤ 55.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze 4-[[3,5-bis(trifluoromethyl)phenyl]methyl]-8-[(4-methylpiperazin-1-yl)methyl]-6-phenyl-2,3-dihydropyrido[3,2-f][1,4]oxazepin-5-one;1-methylpiperazine with MolForge

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Related Compounds

N-cycloheptyl-5-(4-fluorophenyl)-2-[(4-fluorophenyl)methoxy]-6-methylpyridine-3-carboxamide
CID 162671694
US11111237, Example 197
CID 156207708
US11111237, Example 246
CID 156207831
4-[3,5-Bis(trifluoromethyl)benzyl]-2,3,4,5-tetrahydro-5-oxo-6-phenylpyrido[3,2-f][1,4]oxazepine
CID 11213473
4-[3,5-Bis(trifluoromethyl)benzyl]-6-phenyl-8-methyl-2,3-dihydropyrido[3,2-f]-1,4-oxazepine-5(4H)-one
CID 11225383
2-Methyl-4-phenyl-6-[3,5-bis(trifluoromethyl)benzyl]-8,9-dihydro-7H-10-oxa-1,6-diazabenzocyclooctene-5(6H)-one
CID 11752273
4-[[3,5-Bis(trifluoromethyl)phenyl]methyl]-8-methyl-9-oxido-6-phenyl-2,3-dihydropyrido[3,2-f][1,4]oxazepin-9-ium-5-one
CID 15896159
4-[[3,5-Bis(trifluoromethyl)phenyl]methyl]-8-(chloromethyl)-6-phenyl-2,3-dihydropyrido[3,2-f][1,4]oxazepin-5-one
CID 15896160
4-[[3,5-Bis(trifluoromethyl)phenyl]methyl]-8-(methoxymethyl)-6-phenyl-2,3-dihydropyrido[3,2-f][1,4]oxazepin-5-one
CID 15896161
4-[[3,5-Bis(trifluoromethyl)phenyl]methyl]-6-phenyl-8-(propan-2-yloxymethyl)-2,3-dihydropyrido[3,2-f][1,4]oxazepin-5-one
CID 15896162
4-[[3,5-Bis(trifluoromethyl)phenyl]methyl]-8-(methylsulfanylmethyl)-6-phenyl-2,3-dihydropyrido[3,2-f][1,4]oxazepin-5-one
CID 15896163
8-(Aminomethyl)-4-[[3,5-bis(trifluoromethyl)phenyl]methyl]-6-phenyl-2,3-dihydropyrido[3,2-f][1,4]oxazepin-5-one
CID 15896164

Frequently Asked Questions

What is the IUPAC name of 4-[[3,5-bis(trifluoromethyl)phenyl]methyl]-8-[(4-methylpiperazin-1-yl)methyl]-6-phenyl-2,3-dihydropyrido[3,2-f][1,4]oxazepin-5-one;1-methylpiperazine?
The IUPAC name of 4-[[3,5-bis(trifluoromethyl)phenyl]methyl]-8-[(4-methylpiperazin-1-yl)methyl]-6-phenyl-2,3-dihydropyrido[3,2-f][1,4]oxazepin-5-one;1-methylpiperazine (CID 158223929) is 4-[[3,5-bis(trifluoromethyl)phenyl]methyl]-8-[(4-methylpiperazin-1-yl)methyl]-6-phenyl-2,3-dihydropyrido[3,2-f][1,4]oxazepin-5-one;1-methylpiperazine.
What is the SMILES notation for 4-[[3,5-bis(trifluoromethyl)phenyl]methyl]-8-[(4-methylpiperazin-1-yl)methyl]-6-phenyl-2,3-dihydropyrido[3,2-f][1,4]oxazepin-5-one;1-methylpiperazine?
The canonical SMILES for 4-[[3,5-bis(trifluoromethyl)phenyl]methyl]-8-[(4-methylpiperazin-1-yl)methyl]-6-phenyl-2,3-dihydropyrido[3,2-f][1,4]oxazepin-5-one;1-methylpiperazine is CN1CCN(Cc2cc(-c3ccccc3)c3c(n2)OCCN(Cc2cc(C(F)(F)F)cc(C(F)(F)F)c2)C3=O)CC1.CN1CCNCC1.
What is the InChIKey of 4-[[3,5-bis(trifluoromethyl)phenyl]methyl]-8-[(4-methylpiperazin-1-yl)methyl]-6-phenyl-2,3-dihydropyrido[3,2-f][1,4]oxazepin-5-one;1-methylpiperazine?
The InChIKey is GDOOXHFUOWLJNI-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H28F6N4O2.C5H12N2/c1-37-7-9-38(10-8-37)18-23-16-24(20-5-3-2-4-6-20)25-26(36-23)41-12-11-39(27(25)40)17-19-13-21(28(30,31)32)15-22(14-19)29(33,34)35;1-7-4-2-6-3-5-7/h2-6,13-16H,7-12,17-18H2,1H3;6H,2-5H2,1H3.
What are the key properties of 4-[[3,5-bis(trifluoromethyl)phenyl]methyl]-8-[(4-methylpiperazin-1-yl)methyl]-6-phenyl-2,3-dihydropyrido[3,2-f][1,4]oxazepin-5-one;1-methylpiperazine?
4-[[3,5-bis(trifluoromethyl)phenyl]methyl]-8-[(4-methylpiperazin-1-yl)methyl]-6-phenyl-2,3-dihydropyrido[3,2-f][1,4]oxazepin-5-one;1-methylpiperazine has a molecular weight of 678.72 g/mol, XLogP of 5.09, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[3,5-bis(trifluoromethyl)phenyl]methyl]-8-[(4-methylpiperazin-1-yl)methyl]-6-phenyl-2,3-dihydropyrido[3,2-f][1,4]oxazepin-5-one;1-methylpiperazine is sourced from PubChem (CID 158223929), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).